(7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one

C32H42N6O2 — CID 135407952

About (7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one

(7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one (PubChem CID 135407952) has the molecular formula C32H42N6O2 and a molecular weight of 542.73 g/mol. Its IUPAC name is (7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: (7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one
• PubChem CID: 135407952
• Molecular Formula: C32H42N6O2
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.34
• IUPAC Name: (7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one
• SMILES: CC(C)[C@H]1C(=O)Nc2ccc(NC3CCCCCC3)cc2-c2nc3cc(C(=O)N4CCCN(C)CC4)ccc3n21
• InChI: InChI=1S/C32H42N6O2/c1-21(2)29-31(39)35-26-13-12-24(33-23-9-6-4-5-7-10-23)20-25(26)30-34-27-19-22(11-14-28(27)38(29)30)32(40)37-16-8-15-36(3)17-18-37/h11-14,19-21,23,29,33H,4-10,15-18H2,1-3H3,(H,35,39)/t29-/m0/s1
• InChIKey: MZUNJRMUTJBHGB-LJAQVGFWSA-N
• XLogP: 5.76
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one?

The IUPAC name of (7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one (CID 135407952) is (7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one.

What is the SMILES notation for (7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one?

The canonical SMILES for (7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one is CC(C)[C@H]1C(=O)Nc2ccc(NC3CCCCCC3)cc2-c2nc3cc(C(=O)N4CCCN(C)CC4)ccc3n21.

What is the InChIKey of (7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one?

The InChIKey is MZUNJRMUTJBHGB-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H42N6O2/c1-21(2)29-31(39)35-26-13-12-24(33-23-9-6-4-5-7-10-23)20-25(26)30-34-27-19-22(11-14-28(27)38(29)30)32(40)37-16-8-15-36(3)17-18-37/h11-14,19-21,23,29,33H,4-10,15-18H2,1-3H3,(H,35,39)/t29-/m0/s1.

What are the key properties of (7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one?

(7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one has a molecular weight of 542.73 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one is sourced from PubChem (CID 135407952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).