1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride

C35H41Cl3N4O4 — CID 67012877

About 1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride

1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride (PubChem CID 67012877) has the molecular formula C35H41Cl3N4O4 and a molecular weight of 688.10 g/mol. Its IUPAC name is 1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride
• PubChem CID: 67012877
• Molecular Formula: C35H41Cl3N4O4
• Molecular Weight: 688.10 g/mol
• Exact Mass: 686.22
• IUPAC Name: 1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride
• SMILES: CCOc1cc(C(C)(C)C)c(OCC)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)CC1.Cl
• InChI: InChI=1S/C35H40Cl2N4O4.ClH/c1-6-44-28-21-27(35(3,4)5)29(45-7-2)20-26(28)33-39-31(22-8-12-24(36)13-9-22)32(23-10-14-25(37)15-11-23)41(33)34(43)40-18-16-30(42)38-17-19-40;/h8-15,20-21,31-32H,6-7,16-19H2,1-5H3,(H,38,42);1H/t31-,32+;/m0./s1
• InChIKey: ZMDWNOLIWSKSDS-XJEPUKKESA-N
• XLogP: 8.00
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.10
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride?

The IUPAC name of 1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride (CID 67012877) is 1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride.

What is the SMILES notation for 1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride?

The canonical SMILES for 1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride is CCOc1cc(C(C)(C)C)c(OCC)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)CC1.Cl.

What is the InChIKey of 1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride?

The InChIKey is ZMDWNOLIWSKSDS-XJEPUKKESA-N. The full InChI is InChI=1S/C35H40Cl2N4O4.ClH/c1-6-44-28-21-27(35(3,4)5)29(45-7-2)20-26(28)33-39-31(22-8-12-24(36)13-9-22)32(23-10-14-25(37)15-11-23)41(33)34(43)40-18-16-30(42)38-17-19-40;/h8-15,20-21,31-32H,6-7,16-19H2,1-5H3,(H,38,42);1H/t31-,32+;/m0./s1.

What are the key properties of 1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride?

1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride has a molecular weight of 688.10 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride is sourced from PubChem (CID 67012877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).