6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide

C22H21BrClN3O2 — CID 175333756

IUPAC6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide
SMILESCc1c(N2CCCOCC2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H21BrClN3O2/c1-14-20(22(28)25-17-6-4-16(24)5-7-17)18-13-15(23)3-8-19(18)26-21(14)27-9-2-11-29-12-10-27/h3-8,13H,2,9-12H2,1H3,(H,25,28)
InChIKeyDCIAYPFKBPXZJI-UHFFFAOYSA-N
MW474.79 g/mol
LogP5.44
Rot. Bonds3

About 6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide

6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide (PubChem CID 175333756) has the molecular formula C22H21BrClN3O2 and a molecular weight of 474.79 g/mol. Its IUPAC name is 6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide
PubChem CID175333756
Molecular FormulaC22H21BrClN3O2
Molecular Weight474.79 g/mol
Exact Mass473.05
IUPAC Name6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide
SMILESCc1c(N2CCCOCC2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H21BrClN3O2/c1-14-20(22(28)25-17-6-4-16(24)5-7-17)18-13-15(23)3-8-19(18)26-21(14)27-9-2-11-29-12-10-27/h3-8,13H,2,9-12H2,1H3,(H,25,28)
InChIKeyDCIAYPFKBPXZJI-UHFFFAOYSA-N
XLogP5.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.79
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide
CID 163774945
6-bromo-N-(2,4-dichlorophenyl)-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carboxamide
CID 174989571
ethane;3-methyl-N-phenyl-2-pyrrolidin-1-ylquinoline-4-carboxamide
CID 22146675
tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate
CID 142451558
6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide
CID 142451479
4-[[6-bromo-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid
CID 176682619
(4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
CID 162677991
6-bromo-3-chloro-N-(4-chlorophenyl)-2-phenylquinoline-4-carboxamide
CID 175017048
(4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677917
sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
CID 142451498
5-bromo-3-methyl-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 2107465
(4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid
CID 162677940

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide (CID 175333756) is 6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide is Cc1c(N2CCCOCC2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide?
The InChIKey is DCIAYPFKBPXZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClN3O2/c1-14-20(22(28)25-17-6-4-16(24)5-7-17)18-13-15(23)3-8-19(18)26-21(14)27-9-2-11-29-12-10-27/h3-8,13H,2,9-12H2,1H3,(H,25,28).
What are the key properties of 6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide?
6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide has a molecular weight of 474.79 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-chlorophenyl)-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 175333756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).