5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C34H37ClN4O2 — CID 19055908

IUPAC5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(Cc3ccccc3)CC1)C2c1ccc(Cl)cc1
InChIInChI=1S/C34H37ClN4O2/c1-34(2)20-28-32(30(40)21-34)33(25-12-14-26(35)15-13-25)39(29-11-7-6-10-27(29)36-28)23-31(41)38-18-16-37(17-19-38)22-24-8-4-3-5-9-24/h3-15,33,36H,16-23H2,1-2H3
InChIKeyVQXSWSMUJJKOBM-UHFFFAOYSA-N
MW569.15 g/mol
LogP6.30
Rot. Bonds5

About 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19055908) has the molecular formula C34H37ClN4O2 and a molecular weight of 569.15 g/mol. Its IUPAC name is 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID19055908
Molecular FormulaC34H37ClN4O2
Molecular Weight569.15 g/mol
Exact Mass568.26
IUPAC Name5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(Cc3ccccc3)CC1)C2c1ccc(Cl)cc1
InChIInChI=1S/C34H37ClN4O2/c1-34(2)20-28-32(30(40)21-34)33(25-12-14-26(35)15-13-25)39(29-11-7-6-10-27(29)36-28)23-31(41)38-18-16-37(17-19-38)22-24-8-4-3-5-9-24/h3-15,33,36H,16-23H2,1-2H3
InChIKeyVQXSWSMUJJKOBM-UHFFFAOYSA-N
XLogP6.30
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.15
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

6-(4-chlorophenyl)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055919
5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055084
(6S)-9,9-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41457528
5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056048
2-[(6S)-6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 41090265
5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056030
ethyl 4-[2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
CID 19056172
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
ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
CID 19056052
6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055201
5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056857
6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056093

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19055908) is 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(Cc3ccccc3)CC1)C2c1ccc(Cl)cc1.
What is the InChIKey of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is VQXSWSMUJJKOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O2/c1-34(2)20-28-32(30(40)21-34)33(25-12-14-26(35)15-13-25)39(29-11-7-6-10-27(29)36-28)23-31(41)38-18-16-37(17-19-38)22-24-8-4-3-5-9-24/h3-15,33,36H,16-23H2,1-2H3.
What are the key properties of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 569.15 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19055908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).