5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C28H33Cl2N3O2 — CID 68991886

IUPAC5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC(C)NCc1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)C(c1ccc(Cl)cc1Cl)N2C(C)=O
InChIInChI=1S/C28H33Cl2N3O2/c1-6-16(2)31-15-18-7-10-24-22(11-18)32-23-13-28(4,5)14-25(35)26(23)27(33(24)17(3)34)20-9-8-19(29)12-21(20)30/h7-12,16,27,31-32H,6,13-15H2,1-5H3
InChIKeyVHCJFIKJLYPVPZ-UHFFFAOYSA-N
MW514.50 g/mol
LogP7.04
Rot. Bonds5

About 5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 68991886) has the molecular formula C28H33Cl2N3O2 and a molecular weight of 514.50 g/mol. Its IUPAC name is 5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID68991886
Molecular FormulaC28H33Cl2N3O2
Molecular Weight514.50 g/mol
Exact Mass513.19
IUPAC Name5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC(C)NCc1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)C(c1ccc(Cl)cc1Cl)N2C(C)=O
InChIInChI=1S/C28H33Cl2N3O2/c1-6-16(2)31-15-18-7-10-24-22(11-18)32-23-13-28(4,5)14-25(35)26(23)27(33(24)17(3)34)20-9-8-19(29)12-21(20)30/h7-12,16,27,31-32H,6,13-15H2,1-5H3
InChIKeyVHCJFIKJLYPVPZ-UHFFFAOYSA-N
XLogP7.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide
CID 68991889
5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane
CID 157327419
2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 19055944
5-acetyl-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879275
6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3522063
2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 19055949
5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2876985
(6R)-5-acetyl-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1365545
6-(4-chlorophenyl)-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2861365
(6S)-5-[2-(4-chlorophenyl)acetyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94482325
6-(2,4-dichlorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055979
5-acetyl-6-(3,5-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17027544

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 68991886) is 5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCC(C)NCc1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)C(c1ccc(Cl)cc1Cl)N2C(C)=O.
What is the InChIKey of 5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is VHCJFIKJLYPVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N3O2/c1-6-16(2)31-15-18-7-10-24-22(11-18)32-23-13-28(4,5)14-25(35)26(23)27(33(24)17(3)34)20-9-8-19(29)12-21(20)30/h7-12,16,27,31-32H,6,13-15H2,1-5H3.
What are the key properties of 5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 514.50 g/mol, XLogP of 7.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 68991886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).