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

C24H27N3O2 — CID 3236412

IUPAC6-[4-(dimethylamino)phenyl]-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H27N3O2/c1-4-22(29)27-20-10-6-5-8-18(20)25-19-9-7-11-21(28)23(19)24(27)16-12-14-17(15-13-16)26(2)3/h5-6,8,10,12-15,24-25H,4,7,9,11H2,1-3H3
InChIKeyPXRPENMLAUWXAZ-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.67
Rot. Bonds3

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

6-[4-(dimethylamino)phenyl]-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3236412) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID3236412
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name6-[4-(dimethylamino)phenyl]-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H27N3O2/c1-4-22(29)27-20-10-6-5-8-18(20)25-19-9-7-11-21(28)23(19)24(27)16-12-14-17(15-13-16)26(2)3/h5-6,8,10,12-15,24-25H,4,7,9,11H2,1-3H3
InChIKeyPXRPENMLAUWXAZ-UHFFFAOYSA-N
XLogP4.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

RG-2833
CID 56654642
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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
1-methyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one hydrochloride
CID 2824991
6-(3-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-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
Iem 611
CID 39794
1-benzyl-3-phenyl-4-(phenylamino)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 24768116
1-ethyl-3-phenyl-4-(phenylamino)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 24768121
N-(4-acetylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 2955257
5-benzoyl-3-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 4381326

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 3236412) is 6-[4-(dimethylamino)phenyl]-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PXRPENMLAUWXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-4-22(29)27-20-10-6-5-8-18(20)25-19-9-7-11-21(28)23(19)24(27)16-12-14-17(15-13-16)26(2)3/h5-6,8,10,12-15,24-25H,4,7,9,11H2,1-3H3.
What are the key properties of 6-[4-(dimethylamino)phenyl]-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
6-[4-(dimethylamino)phenyl]-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 389.50 g/mol, XLogP of 4.67, 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-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3236412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).