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Oprea1_519536,ASN 04369473, 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbu

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摘 要:Oprea1_519536,ASN 04369473, 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl],amino]methyl]-7,8-dimethyl-1H-quinolin-2-one,Canonical SMILES: CCC(C)(C)N1C(=NN=N1)CN(CC2=CC=C(C=C2)F)CC3=CC4=C(C(=C(C=C4)C)C)NC3=O,InChI: InChI=1/C2
[Synonyms]
Oprea1_519536
ASN 04369473

[Structure]
Oprea1_519536,ASN 04369473, 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbu

[ Properties Computed from Structure]
Molecular Weight462.562343 [g/mol]
Molecular FormulaC26H31FN6O
XLogP3.8
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass462.254338
MonoIsotopic Mass462.254338
Topological Polar Surface Area75.9
Heavy Atom Count34
Formal Charge0
Complexity737
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: 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]
amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
Canonical SMILES: CCC(C)(C)N1C(=NN=N1)CN(CC2=CC=C(C=C2)F)CC3=CC4=C(C(=C(C=C4)C)C)NC3=O
InChI: InChI=1/C26H31FN6O/c1-6-26(4,
5)33-23(29-30-31-33)16-32(14-19-8-11-22(27)12-9-19)15-21-13-20-10-7-17
(2)18(3)24(20)28-25(21)34/h7-13H,6,14-16H2,1-5H3,(H,28,34)/f/h28H

 
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