2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide

C31H26ClFN4O3 — CID 177319759

IUPAC2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide
SMILESCc1cc(C)c2nc(-c3ccccc3Cl)cc(C(=O)Nc3ccc(C(=O)NCCc4cc(C)no4)c(F)c3)c2c1
InChIInChI=1S/C31H26ClFN4O3/c1-17-12-18(2)29-24(13-17)25(16-28(36-29)22-6-4-5-7-26(22)32)31(39)35-20-8-9-23(27(33)15-20)30(38)34-11-10-21-14-19(3)37-40-21/h4-9,12-16H,10-11H2,1-3H3,(H,34,38)(H,35,39)
InChIKeyCZCGMFAYNDXNBM-UHFFFAOYSA-N
MW557.03 g/mol
LogP6.83
Rot. Bonds7

About 2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide

2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide (PubChem CID 177319759) has the molecular formula C31H26ClFN4O3 and a molecular weight of 557.03 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide
PubChem CID177319759
Molecular FormulaC31H26ClFN4O3
Molecular Weight557.03 g/mol
Exact Mass556.17
IUPAC Name2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide
SMILESCc1cc(C)c2nc(-c3ccccc3Cl)cc(C(=O)Nc3ccc(C(=O)NCCc4cc(C)no4)c(F)c3)c2c1
InChIInChI=1S/C31H26ClFN4O3/c1-17-12-18(2)29-24(13-17)25(16-28(36-29)22-6-4-5-7-26(22)32)31(39)35-20-8-9-23(27(33)15-20)30(38)34-11-10-21-14-19(3)37-40-21/h4-9,12-16H,10-11H2,1-3H3,(H,34,38)(H,35,39)
InChIKeyCZCGMFAYNDXNBM-UHFFFAOYSA-N
XLogP6.83
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.03
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide
CID 177320011
2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide
CID 177320262
2-(2-chlorophenyl)-6,8-dimethyl-N-[5-[2-(2-methyl-1,3-oxazol-5-yl)ethylcarbamoyl]-2-pyridinyl]quinoline-4-carboxamide
CID 177319702
2-(2-chlorophenyl)-N-[4-(2-hydroxyprop-2-enylcarbamoyl)phenyl]-6,8-dimethylquinoline-4-carboxamide
CID 177319795
2-chloro-6-fluoro-N-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]benzamide
CID 90537631
2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide
CID 177319891
2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide
CID 177320138
N-(3-chloro-4-methylphenyl)-2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxamide
CID 19647615
2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide
CID 55878277
2-(4-chlorophenyl)-6,8-dimethyl-N-(4-phenoxyphenyl)quinoline-4-carboxamide
CID 9497835
N-(2,5-dichlorophenyl)-6,8-dimethyl-2-phenylquinoline-4-carboxamide
CID 19647463
N-(3-chloro-2-methylphenyl)-6,8-dimethyl-2-phenylquinoline-4-carboxamide
CID 19647473

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide (CID 177319759) is 2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide is Cc1cc(C)c2nc(-c3ccccc3Cl)cc(C(=O)Nc3ccc(C(=O)NCCc4cc(C)no4)c(F)c3)c2c1.
What is the InChIKey of 2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide?
The InChIKey is CZCGMFAYNDXNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN4O3/c1-17-12-18(2)29-24(13-17)25(16-28(36-29)22-6-4-5-7-26(22)32)31(39)35-20-8-9-23(27(33)15-20)30(38)34-11-10-21-14-19(3)37-40-21/h4-9,12-16H,10-11H2,1-3H3,(H,34,38)(H,35,39).
What are the key properties of 2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide?
2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide has a molecular weight of 557.03 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide is sourced from PubChem (CID 177319759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).