4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one

C28H29ClN4O — CID 137224430

IUPAC4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CCCN2CCN(C3=Nc4cc(Cl)ccc4Nc4ccccc43)CC2)cc1
InChIInChI=1S/C28H29ClN4O/c1-20-8-10-21(11-9-20)27(34)7-4-14-32-15-17-33(18-16-32)28-23-5-2-3-6-24(23)30-25-13-12-22(29)19-26(25)31-28/h2-3,5-6,8-13,19,30H,4,7,14-18H2,1H3
InChIKeyCOVUVPHWMIEUEI-UHFFFAOYSA-N
MW473.02 g/mol
LogP6.06
Rot. Bonds5

About 4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one

4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one (PubChem CID 137224430) has the molecular formula C28H29ClN4O and a molecular weight of 473.02 g/mol. Its IUPAC name is 4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one
PubChem CID137224430
Molecular FormulaC28H29ClN4O
Molecular Weight473.02 g/mol
Exact Mass472.20
IUPAC Name4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CCCN2CCN(C3=Nc4cc(Cl)ccc4Nc4ccccc43)CC2)cc1
InChIInChI=1S/C28H29ClN4O/c1-20-8-10-21(11-9-20)27(34)7-4-14-32-15-17-33(18-16-32)28-23-5-2-3-6-24(23)30-25-13-12-22(29)19-26(25)31-28/h2-3,5-6,8-13,19,30H,4,7,14-18H2,1H3
InChIKeyCOVUVPHWMIEUEI-UHFFFAOYSA-N
XLogP6.06
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135470431
3-chloro-6-[4-[3-(4-chlorophenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135869911
3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135960084
3-chloro-6-[4-[3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135883339
methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate
CID 135907754
6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135883329
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912033
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
CID 135589823
3-[[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]methoxy]-2-(methylamino)propanoic acid
CID 135907746
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide
CID 135749872

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one?
The IUPAC name of 4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one (CID 137224430) is 4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one.
What is the SMILES notation for 4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one?
The canonical SMILES for 4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one is Cc1ccc(C(=O)CCCN2CCN(C3=Nc4cc(Cl)ccc4Nc4ccccc43)CC2)cc1.
What is the InChIKey of 4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one?
The InChIKey is COVUVPHWMIEUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O/c1-20-8-10-21(11-9-20)27(34)7-4-14-32-15-17-33(18-16-32)28-23-5-2-3-6-24(23)30-25-13-12-22(29)19-26(25)31-28/h2-3,5-6,8-13,19,30H,4,7,14-18H2,1H3.
What are the key properties of 4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one?
4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one has a molecular weight of 473.02 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one is sourced from PubChem (CID 137224430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).