1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C29H28N4O5 — CID 23962053

IUPAC1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1ccc(C2CC(=O)Nc3cc(C(=O)N4CCNCC4)ccc3N2C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C29H28N4O5/c1-18-2-4-19(5-3-18)24-16-27(34)31-22-14-20(28(35)32-12-10-30-11-13-32)6-8-23(22)33(24)29(36)21-7-9-25-26(15-21)38-17-37-25/h2-9,14-15,24,30H,10-13,16-17H2,1H3,(H,31,34)
InChIKeyXNNRMBILWUAVPE-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.50
Rot. Bonds3

About 1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one

1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 23962053) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID23962053
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1ccc(C2CC(=O)Nc3cc(C(=O)N4CCNCC4)ccc3N2C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C29H28N4O5/c1-18-2-4-19(5-3-18)24-16-27(34)31-22-14-20(28(35)32-12-10-30-11-13-32)6-8-23(22)33(24)29(36)21-7-9-25-26(15-21)38-17-37-25/h2-9,14-15,24,30H,10-13,16-17H2,1H3,(H,31,34)
InChIKeyXNNRMBILWUAVPE-UHFFFAOYSA-N
XLogP3.50
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23769731
1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23885171
7-(1,4-diazepane-1-carbonyl)-2-phenyl-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23903668
methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate
CID 23796609
N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 23828275
1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23852258
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 119278638
1,3-benzodioxol-5-yl-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66195384
7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23766365
7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23996433
N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23851933
4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5020025

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 23962053) is 1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one is Cc1ccc(C2CC(=O)Nc3cc(C(=O)N4CCNCC4)ccc3N2C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is XNNRMBILWUAVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-18-2-4-19(5-3-18)24-16-27(34)31-22-14-20(28(35)32-12-10-30-11-13-32)6-8-23(22)33(24)29(36)21-7-9-25-26(15-21)38-17-37-25/h2-9,14-15,24,30H,10-13,16-17H2,1H3,(H,31,34).
What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 512.57 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 23962053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).