3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one

C29H32N4OS — CID 92969661

IUPAC3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESCc1ccc2c(c1)[C@H](N1CCN(CCCn3c(=O)[nH]c4ccccc43)CC1)c1ccccc1CS2
InChIInChI=1S/C29H32N4OS/c1-21-11-12-27-24(19-21)28(23-8-3-2-7-22(23)20-35-27)32-17-15-31(16-18-32)13-6-14-33-26-10-5-4-9-25(26)30-29(33)34/h2-5,7-12,19,28H,6,13-18,20H2,1H3,(H,30,34)/t28-/m1/s1
InChIKeySBMXQZNPYGSVFF-MUUNZHRXSA-N
MW484.67 g/mol
LogP5.04
Rot. Bonds5

About 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one

3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one (PubChem CID 92969661) has the molecular formula C29H32N4OS and a molecular weight of 484.67 g/mol. Its IUPAC name is 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
PubChem CID92969661
Molecular FormulaC29H32N4OS
Molecular Weight484.67 g/mol
Exact Mass484.23
IUPAC Name3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESCc1ccc2c(c1)[C@H](N1CCN(CCCn3c(=O)[nH]c4ccccc43)CC1)c1ccccc1CS2
InChIInChI=1S/C29H32N4OS/c1-21-11-12-27-24(19-21)28(23-8-3-2-7-22(23)20-35-27)32-17-15-31(16-18-32)13-6-14-33-26-10-5-4-9-25(26)30-29(33)34/h2-5,7-12,19,28H,6,13-18,20H2,1H3,(H,30,34)/t28-/m1/s1
InChIKeySBMXQZNPYGSVFF-MUUNZHRXSA-N
XLogP5.04
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one (CID 92969661) is 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one is Cc1ccc2c(c1)[C@H](N1CCN(CCCn3c(=O)[nH]c4ccccc43)CC1)c1ccccc1CS2.
What is the InChIKey of 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
The InChIKey is SBMXQZNPYGSVFF-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H32N4OS/c1-21-11-12-27-24(19-21)28(23-8-3-2-7-22(23)20-35-27)32-17-15-31(16-18-32)13-6-14-33-26-10-5-4-9-25(26)30-29(33)34/h2-5,7-12,19,28H,6,13-18,20H2,1H3,(H,30,34)/t28-/m1/s1.
What are the key properties of 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one has a molecular weight of 484.67 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 92969661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).