1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one

C25H31BrN2O2 — CID 133067306

IUPAC1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCCCCCN(C(=O)c2cccc(Br)c2)Cc2ccccc21
InChIInChI=1S/C25H31BrN2O2/c1-19(2)24(29)28-16-9-5-3-4-8-15-27(18-21-11-6-7-14-23(21)28)25(30)20-12-10-13-22(26)17-20/h6-7,10-14,17,19H,3-5,8-9,15-16,18H2,1-2H3
InChIKeyKUQXLOJVVITMSC-UHFFFAOYSA-N
MW471.44 g/mol
LogP6.04
Rot. Bonds2

About 1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one

1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one (PubChem CID 133067306) has the molecular formula C25H31BrN2O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
PubChem CID133067306
Molecular FormulaC25H31BrN2O2
Molecular Weight471.44 g/mol
Exact Mass470.16
IUPAC Name1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCCCCCN(C(=O)c2cccc(Br)c2)Cc2ccccc21
InChIInChI=1S/C25H31BrN2O2/c1-19(2)24(29)28-16-9-5-3-4-8-15-27(18-21-11-6-7-14-23(21)28)25(30)20-12-10-13-22(26)17-20/h6-7,10-14,17,19H,3-5,8-9,15-16,18H2,1-2H3
InChIKeyKUQXLOJVVITMSC-UHFFFAOYSA-N
XLogP6.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133067465
1-[10-(3,5-dichlorobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 133067176
1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 110063741
(2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one
CID 133067228
1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 110063792
2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110074393
3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110074411
3-bromo-N-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]benzamide
CID 110358428
1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073560
1-[10-[2-(4-fluoro-2-methylphenyl)acetyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 110074386
1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 133072491
1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 110074406

Frequently Asked Questions

What is the IUPAC name of 1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one (CID 133067306) is 1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCCCCCN(C(=O)c2cccc(Br)c2)Cc2ccccc21.
What is the InChIKey of 1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one?
The InChIKey is KUQXLOJVVITMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O2/c1-19(2)24(29)28-16-9-5-3-4-8-15-27(18-21-11-6-7-14-23(21)28)25(30)20-12-10-13-22(26)17-20/h6-7,10-14,17,19H,3-5,8-9,15-16,18H2,1-2H3.
What are the key properties of 1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one?
1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one has a molecular weight of 471.44 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 133067306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).