4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C29H23BrF2N2O2 — CID 23745870

IUPAC4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2c(F)cccc2F)C(c2cccc(Br)c2)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C29H23BrF2N2O2/c1-16-25(29(36)34-28-21(31)11-6-12-22(28)32)26(18-9-5-10-20(30)13-18)27-23(33-16)14-19(15-24(27)35)17-7-3-2-4-8-17/h2-13,19,26,33H,14-15H2,1H3,(H,34,36)
InChIKeyRNBCPXHCXNKNRA-UHFFFAOYSA-N
MW549.42 g/mol
LogP6.73
Rot. Bonds4

About 4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 23745870) has the molecular formula C29H23BrF2N2O2 and a molecular weight of 549.42 g/mol. Its IUPAC name is 4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID23745870
Molecular FormulaC29H23BrF2N2O2
Molecular Weight549.42 g/mol
Exact Mass548.09
IUPAC Name4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2c(F)cccc2F)C(c2cccc(Br)c2)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C29H23BrF2N2O2/c1-16-25(29(36)34-28-21(31)11-6-12-22(28)32)26(18-9-5-10-20(30)13-18)27-23(33-16)14-19(15-24(27)35)17-7-3-2-4-8-17/h2-13,19,26,33H,14-15H2,1H3,(H,34,36)
InChIKeyRNBCPXHCXNKNRA-UHFFFAOYSA-N
XLogP6.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.42
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-difluorophenyl)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2900101
ethyl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359404
ethyl (4R,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359403
(4R,7R)-N-(5-bromo-2-pyridinyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023090
(4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848721
(4R,7R)-N-(3-fluorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1340064
(4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1340122
N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23861321
(4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-N-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 98127706
(4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848723
N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2901464
(4S,7R)-N-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848696

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of 4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 23745870) is 4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for 4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for 4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2c(F)cccc2F)C(c2cccc(Br)c2)C2=C(CC(c3ccccc3)CC2=O)N1.
What is the InChIKey of 4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is RNBCPXHCXNKNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrF2N2O2/c1-16-25(29(36)34-28-21(31)11-6-12-22(28)32)26(18-9-5-10-20(30)13-18)27-23(33-16)14-19(15-24(27)35)17-7-3-2-4-8-17/h2-13,19,26,33H,14-15H2,1H3,(H,34,36).
What are the key properties of 4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 549.42 g/mol, XLogP of 6.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 23745870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).