4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C30H36N4O2S — CID 42165060

About 4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42165060) has the molecular formula C30H36N4O2S and a molecular weight of 516.71 g/mol. Its IUPAC name is 4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

• Compound Name: 4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• PubChem CID: 42165060
• Molecular Formula: C30H36N4O2S
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.26
• IUPAC Name: 4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• SMILES: Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCN(C)C4)c2)OCCN(Cc2nc4ccccc4n2C)C3)s1
• InChI: InChI=1S/C30H36N4O2S/c1-21-10-11-28(37-21)23-15-24-18-34(19-29-31-25-8-4-5-9-26(25)33(29)3)13-14-35-30(24)27(16-23)36-20-22-7-6-12-32(2)17-22/h4-5,8-11,15-16,22H,6-7,12-14,17-20H2,1-3H3/t22-/m1/s1
• InChIKey: ZBEDQHAAJJEJSQ-JOCHJYFZSA-N
• XLogP: 5.73
• TPSA: 42.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?

The IUPAC name of 4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 42165060) is 4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

What is the SMILES notation for 4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?

The canonical SMILES for 4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine is Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCN(C)C4)c2)OCCN(Cc2nc4ccccc4n2C)C3)s1.

What is the InChIKey of 4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?

The InChIKey is ZBEDQHAAJJEJSQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H36N4O2S/c1-21-10-11-28(37-21)23-15-24-18-34(19-29-31-25-8-4-5-9-26(25)33(29)3)13-14-35-30(24)27(16-23)36-20-22-7-6-12-32(2)17-22/h4-5,8-11,15-16,22H,6-7,12-14,17-20H2,1-3H3/t22-/m1/s1.

What are the key properties of 4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?

4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 516.71 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42165060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).