(6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one

C27H30N4O4 — CID 26146126

About (6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one

(6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 26146126) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is (6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: (6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• PubChem CID: 26146126
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: (6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• SMILES: COc1cccc(CN2C[C@@H](OCC3CC3)CN(C(=O)c3ccccc3-c3ncc[nH]3)CC2=O)c1
• InChI: InChI=1S/C27H30N4O4/c1-34-21-6-4-5-20(13-21)14-30-15-22(35-18-19-9-10-19)16-31(17-25(30)32)27(33)24-8-3-2-7-23(24)26-28-11-12-29-26/h2-8,11-13,19,22H,9-10,14-18H2,1H3,(H,28,29)/t22-/m1/s1
• InChIKey: DJTAOPDSBBZCGC-JOCHJYFZSA-N
• XLogP: 3.37
• TPSA: 87.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one?

The IUPAC name of (6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one (CID 26146126) is (6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one.

What is the SMILES notation for (6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one?

The canonical SMILES for (6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one is COc1cccc(CN2C[C@@H](OCC3CC3)CN(C(=O)c3ccccc3-c3ncc[nH]3)CC2=O)c1.

What is the InChIKey of (6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one?

The InChIKey is DJTAOPDSBBZCGC-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-34-21-6-4-5-20(13-21)14-30-15-22(35-18-19-9-10-19)16-31(17-25(30)32)27(33)24-8-3-2-7-23(24)26-28-11-12-29-26/h2-8,11-13,19,22H,9-10,14-18H2,1H3,(H,28,29)/t22-/m1/s1.

What are the key properties of (6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one?

(6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 474.56 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 26146126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).