6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one

C22H32BrN3O — CID 166046863

IUPAC6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one
SMILESCCC[C@H](c1nc2ccc(Br)cc2c(=O)n1CC)[C@H]1CC[C@H](C)N(C)CC1
InChIInChI=1S/C22H32BrN3O/c1-5-7-18(16-9-8-15(3)25(4)13-12-16)21-24-20-11-10-17(23)14-19(20)22(27)26(21)6-2/h10-11,14-16,18H,5-9,12-13H2,1-4H3/t15-,16-,18-/m0/s1
InChIKeyMHECQCRFLIEOJU-BQFCYCMXSA-N
MW434.42 g/mol
LogP5.18
Rot. Bonds5

About 6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one

6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one (PubChem CID 166046863) has the molecular formula C22H32BrN3O and a molecular weight of 434.42 g/mol. Its IUPAC name is 6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one
PubChem CID166046863
Molecular FormulaC22H32BrN3O
Molecular Weight434.42 g/mol
Exact Mass433.17
IUPAC Name6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one
SMILESCCC[C@H](c1nc2ccc(Br)cc2c(=O)n1CC)[C@H]1CC[C@H](C)N(C)CC1
InChIInChI=1S/C22H32BrN3O/c1-5-7-18(16-9-8-15(3)25(4)13-12-16)21-24-20-11-10-17(23)14-19(20)22(27)26(21)6-2/h10-11,14-16,18H,5-9,12-13H2,1-4H3/t15-,16-,18-/m0/s1
InChIKeyMHECQCRFLIEOJU-BQFCYCMXSA-N
XLogP5.18
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one
CID 163907306
6-bromo-2-(1-bromobutyl)-3-ethylquinazolin-4-one
CID 156783706
6-bromo-3-ethyl-2-[1-[4-(methylamino)piperidin-1-yl]butyl]quinazolin-4-one
CID 164617808
6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one
CID 156783667
6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 156783741
6-bromo-3-ethyl-2-[(1R)-1-[(3R)-3-(methoxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 162424459
2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid
CID 163446105
tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate
CID 151340980
6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one
CID 163836084
3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one
CID 166046834
2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one
CID 42714519
3-ethyl-2-[(1R)-1-[(3R)-3-methylpiperidin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one
CID 163962579

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one (CID 166046863) is 6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one is CCC[C@H](c1nc2ccc(Br)cc2c(=O)n1CC)[C@H]1CC[C@H](C)N(C)CC1.
What is the InChIKey of 6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one?
The InChIKey is MHECQCRFLIEOJU-BQFCYCMXSA-N. The full InChI is InChI=1S/C22H32BrN3O/c1-5-7-18(16-9-8-15(3)25(4)13-12-16)21-24-20-11-10-17(23)14-19(20)22(27)26(21)6-2/h10-11,14-16,18H,5-9,12-13H2,1-4H3/t15-,16-,18-/m0/s1.
What are the key properties of 6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one?
6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one has a molecular weight of 434.42 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one is sourced from PubChem (CID 166046863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).