(4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

C23H25BrClN3O3 — CID 99735762

IUPAC(4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESC[C@H]1[C@@H](NC(=O)[C@@]2(O)c3cc(Br)ccc3NC(=O)N2c2ccc(Cl)cc2)CCC[C@@H]1C
InChIInChI=1S/C23H25BrClN3O3/c1-13-4-3-5-19(14(13)2)26-21(29)23(31)18-12-15(24)6-11-20(18)27-22(30)28(23)17-9-7-16(25)8-10-17/h6-14,19,31H,3-5H2,1-2H3,(H,26,29)(H,27,30)/t13-,14+,19-,23-/m0/s1
InChIKeyFGTSIBGVNLBEHT-YDSUOOOFSA-N
MW506.83 g/mol
LogP5.24
Rot. Bonds3

About (4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

(4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 99735762) has the molecular formula C23H25BrClN3O3 and a molecular weight of 506.83 g/mol. Its IUPAC name is (4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID99735762
Molecular FormulaC23H25BrClN3O3
Molecular Weight506.83 g/mol
Exact Mass505.08
IUPAC Name(4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESC[C@H]1[C@@H](NC(=O)[C@@]2(O)c3cc(Br)ccc3NC(=O)N2c2ccc(Cl)cc2)CCC[C@@H]1C
InChIInChI=1S/C23H25BrClN3O3/c1-13-4-3-5-19(14(13)2)26-21(29)23(31)18-12-15(24)6-11-20(18)27-22(30)28(23)17-9-7-16(25)8-10-17/h6-14,19,31H,3-5H2,1-2H3,(H,26,29)(H,27,30)/t13-,14+,19-,23-/m0/s1
InChIKeyFGTSIBGVNLBEHT-YDSUOOOFSA-N
XLogP5.24
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.83
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide with MolForge

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Related Compounds

6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
CID 3301025
(4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
CID 92653846
(4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
CID 124772818
6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide
CID 4074122
(11S)-10-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129419731
4-hydroxy-3-(3-methoxyphenyl)-N-(2-methylcyclohexyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 4047900
6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide
CID 5203878
2-[[6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium
CID 4057815
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946281
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 7041193
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 2374570
2,5-dichloro-N-(2,3-dimethylcyclohexyl)benzamide
CID 43007916

Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of (4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 99735762) is (4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for (4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for (4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is C[C@H]1[C@@H](NC(=O)[C@@]2(O)c3cc(Br)ccc3NC(=O)N2c2ccc(Cl)cc2)CCC[C@@H]1C.
What is the InChIKey of (4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is FGTSIBGVNLBEHT-YDSUOOOFSA-N. The full InChI is InChI=1S/C23H25BrClN3O3/c1-13-4-3-5-19(14(13)2)26-21(29)23(31)18-12-15(24)6-11-20(18)27-22(30)28(23)17-9-7-16(25)8-10-17/h6-14,19,31H,3-5H2,1-2H3,(H,26,29)(H,27,30)/t13-,14+,19-,23-/m0/s1.
What are the key properties of (4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
(4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 506.83 g/mol, XLogP of 5.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 99735762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).