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Oprea1_198229,Oprea1_238510,ASN 05113988, 1-cyclohexyl-3-(4-fluorophen

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摘 要:Oprea1_198229,Oprea1_238510,ASN 05113988, 1-cyclohexyl-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,,3-g]quinolin-8-yl)methyl]urea,Canonical SMILES: C1CCC(CC1)N(CC2=CC3=CC4=C(C=C3NC2=O)OCCO4)C(=O)NC5=CC=C(C=C5)F,InChI: InChI=1/C25H26FN3
[Synonyms]
Oprea1_198229
Oprea1_238510
ASN 05113988

[Structure]
Oprea1_198229,Oprea1_238510,ASN 05113988, 1-cyclohexyl-3-(4-fluorophen

[ Properties Computed from Structure]
Molecular Weight451.490043 [g/mol]
Molecular FormulaC25H26FN3O4
XLogP3.5
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count4
Exact Mass451.190735
MonoIsotopic Mass451.190735
Topological Polar Surface Area79.9
Heavy Atom Count33
Formal Charge0
Complexity748
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-cyclohexyl-3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,
3-g]quinolin-8-yl)methyl]urea
Canonical SMILES: C1CCC(CC1)N(CC2=CC3=CC4=C(C=C3NC2=O)OCCO4)C(=O)NC5=CC=C(C=C5)F
InChI: InChI=1/C25H26FN3O4/c26-18-6-8-19(9-7-18)27-25(31)29(20-4-2-1-3-5-20)15-
17-12-16-13-22-23(33-11-10-32-22)14-21(16)28-24(17)30/h6-9,12-14,20H,
1-5,10-11,15H2,(H,27,31)(H,28,30)/f/h27-28H

 
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