N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide

C30H28BrN3O2 — CID 17261563

IUPACN-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide
SMILESCc1cccc2c(C(=O)Nc3cccc(C(=O)N4CCCCCC4)c3)cc(-c3ccc(Br)cc3)nc12
InChIInChI=1S/C30H28BrN3O2/c1-20-8-6-11-25-26(19-27(33-28(20)25)21-12-14-23(31)15-13-21)29(35)32-24-10-7-9-22(18-24)30(36)34-16-4-2-3-5-17-34/h6-15,18-19H,2-5,16-17H2,1H3,(H,32,35)
InChIKeyDAHQFIWIDMEYPD-UHFFFAOYSA-N
MW542.48 g/mol
LogP7.24
Rot. Bonds4

About N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide

N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide (PubChem CID 17261563) has the molecular formula C30H28BrN3O2 and a molecular weight of 542.48 g/mol. Its IUPAC name is N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide
PubChem CID17261563
Molecular FormulaC30H28BrN3O2
Molecular Weight542.48 g/mol
Exact Mass541.14
IUPAC NameN-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide
SMILESCc1cccc2c(C(=O)Nc3cccc(C(=O)N4CCCCCC4)c3)cc(-c3ccc(Br)cc3)nc12
InChIInChI=1S/C30H28BrN3O2/c1-20-8-6-11-25-26(19-27(33-28(20)25)21-12-14-23(31)15-13-21)29(35)32-24-10-7-9-22(18-24)30(36)34-16-4-2-3-5-17-34/h6-15,18-19H,2-5,16-17H2,1H3,(H,32,35)
InChIKeyDAHQFIWIDMEYPD-UHFFFAOYSA-N
XLogP7.24
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.48
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-8-methyl-N-[3-(morpholine-4-carbonyl)phenyl]quinoline-4-carboxamide
CID 17259950
N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide
CID 54810997
[2-(4-bromophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 17386031
8-chloro-N-(3-methylphenyl)-2-phenylquinoline-4-carboxamide
CID 3105380
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
(2,8-dimethylquinolin-4-yl)-piperidin-1-ylmethanone
CID 50765986
N-(3-methylphenyl)-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102907
6-bromo-N-(3-methoxyphenyl)-8-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 19646657
N-[3-(pyrrolidine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 25049788
(4-methylphenyl) 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate
CID 3837773
6-bromo-N-(2,6-dimethylphenyl)-8-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4217087
2-methoxy-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168435

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide?
The IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide (CID 17261563) is N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide?
The canonical SMILES for N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide is Cc1cccc2c(C(=O)Nc3cccc(C(=O)N4CCCCCC4)c3)cc(-c3ccc(Br)cc3)nc12.
What is the InChIKey of N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide?
The InChIKey is DAHQFIWIDMEYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN3O2/c1-20-8-6-11-25-26(19-27(33-28(20)25)21-12-14-23(31)15-13-21)29(35)32-24-10-7-9-22(18-24)30(36)34-16-4-2-3-5-17-34/h6-15,18-19H,2-5,16-17H2,1H3,(H,32,35).
What are the key properties of N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide?
N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide has a molecular weight of 542.48 g/mol, XLogP of 7.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromophenyl)-8-methylquinoline-4-carboxamide is sourced from PubChem (CID 17261563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).