(4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C24H18BrClN2O3 — CID 1037512

IUPAC(4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@H](c2cc3c(cc2Br)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1
InChIInChI=1S/C24H18BrClN2O3/c1-12-17(10-27)23(16-8-21-22(9-18(16)25)31-11-30-21)24-19(28-12)6-14(7-20(24)29)13-2-4-15(26)5-3-13/h2-5,8-9,14,23,28H,6-7,11H2,1H3/t14-,23-/m0/s1
InChIKeyOWXPKWRWIKFOSM-PSLXWICFSA-N
MW497.78 g/mol
LogP5.72
Rot. Bonds2

About (4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

(4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 1037512) has the molecular formula C24H18BrClN2O3 and a molecular weight of 497.78 g/mol. Its IUPAC name is (4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID1037512
Molecular FormulaC24H18BrClN2O3
Molecular Weight497.78 g/mol
Exact Mass496.02
IUPAC Name(4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@H](c2cc3c(cc2Br)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1
InChIInChI=1S/C24H18BrClN2O3/c1-12-17(10-27)23(16-8-21-22(9-18(16)25)31-11-30-21)24-19(28-12)6-14(7-20(24)29)13-2-4-15(26)5-3-13/h2-5,8-9,14,23,28H,6-7,11H2,1H3/t14-,23-/m0/s1
InChIKeyOWXPKWRWIKFOSM-PSLXWICFSA-N
XLogP5.72
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.78
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile with MolForge

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Related Compounds

methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863642
ethyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1002699
(4R,7R)-7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1360001
2-phenylethyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98052860
(4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1110616
(4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1110618
2-methoxyethyl (4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98121728
2-methoxyethyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98121730
propan-2-yl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117737
(4R,7R)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1042300
(4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6960131
cyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120656

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of (4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 1037512) is (4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for (4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CC1=C(C#N)[C@H](c2cc3c(cc2Br)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1.
What is the InChIKey of (4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is OWXPKWRWIKFOSM-PSLXWICFSA-N. The full InChI is InChI=1S/C24H18BrClN2O3/c1-12-17(10-27)23(16-8-21-22(9-18(16)25)31-11-30-21)24-19(28-12)6-14(7-20(24)29)13-2-4-15(26)5-3-13/h2-5,8-9,14,23,28H,6-7,11H2,1H3/t14-,23-/m0/s1.
What are the key properties of (4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
(4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 497.78 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 1037512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).