6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C25H29N3O2 — CID 3244689

IUPAC6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H29N3O2/c1-16(2)25(30)28-21-10-6-5-8-19(21)26-20-9-7-11-22(29)23(20)24(28)17-12-14-18(15-13-17)27(3)4/h5-6,8,10,12-16,24,26H,7,9,11H2,1-4H3
InChIKeyWRQISNPIEJMADD-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.92
Rot. Bonds3

About 6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3244689) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID3244689
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H29N3O2/c1-16(2)25(30)28-21-10-6-5-8-19(21)26-20-9-7-11-22(29)23(20)24(28)17-12-14-18(15-13-17)27(3)4/h5-6,8,10,12-16,24,26H,7,9,11H2,1-4H3
InChIKeyWRQISNPIEJMADD-UHFFFAOYSA-N
XLogP4.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

11-(4-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2885983
3-[(2-Aminophenyl)amino]-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one
CID 590400
Pyrrolo(3,4-b)(1,5)benzodiazepin-1(2H)-one, 3,4,9,10-tetrahydro-10-phenyl-, hydrate
CID 2848107
N-(2-aminophenyl)-4-(1-methylpiperidin-4-yl)benzamide
CID 25023852
ML252
CID 26873419
1-methyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one hydrochloride
CID 2824991
11-(3-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2882012
11-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2951463
4-(4-acetylphenyl)-N-(4-isopropylphenyl)piperazine-1-carboxamide
CID 16012854
3,3-Dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 302306
9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 302312
N-(4-acetylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 2955257

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 3244689) is 6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is WRQISNPIEJMADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-16(2)25(30)28-21-10-6-5-8-19(21)26-20-9-7-11-22(29)23(20)24(28)17-12-14-18(15-13-17)27(3)4/h5-6,8,10,12-16,24,26H,7,9,11H2,1-4H3.
What are the key properties of 6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 403.53 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-5-(2-methylpropanoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3244689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).