9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

C26H28N4 — CID 58860620

IUPAC9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc2c(c1)Nc1ccccc1N=C2N1CCN[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C26H28N4/c1-19-11-14-22-25(17-19)28-23-9-5-6-10-24(23)29-26(22)30-16-15-27-21(18-30)13-12-20-7-3-2-4-8-20/h2-11,14,17,21,27-28H,12-13,15-16,18H2,1H3/t21-/m0/s1
InChIKeyVSHFDGQCQFQCND-NRFANRHFSA-N
MW396.54 g/mol
LogP5.04
Rot. Bonds3

About 9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (PubChem CID 58860620) has the molecular formula C26H28N4 and a molecular weight of 396.54 g/mol. Its IUPAC name is 9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
PubChem CID58860620
Molecular FormulaC26H28N4
Molecular Weight396.54 g/mol
Exact Mass396.23
IUPAC Name9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc2c(c1)Nc1ccccc1N=C2N1CCN[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C26H28N4/c1-19-11-14-22-25(17-19)28-23-9-5-6-10-24(23)29-26(22)30-16-15-27-21(18-30)13-12-20-7-3-2-4-8-20/h2-11,14,17,21,27-28H,12-13,15-16,18H2,1H3/t21-/m0/s1
InChIKeyVSHFDGQCQFQCND-NRFANRHFSA-N
XLogP5.04
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (CID 58860620) is 9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is Cc1ccc2c(c1)Nc1ccccc1N=C2N1CCN[C@@H](CCc2ccccc2)C1.
What is the InChIKey of 9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is VSHFDGQCQFQCND-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N4/c1-19-11-14-22-25(17-19)28-23-9-5-6-10-24(23)29-26(22)30-16-15-27-21(18-30)13-12-20-7-3-2-4-8-20/h2-11,14,17,21,27-28H,12-13,15-16,18H2,1H3/t21-/m0/s1.
What are the key properties of 9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 396.54 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 58860620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).