(6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C27H31N3O4 — CID 26139481

About (6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

(6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26139481) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: (6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• PubChem CID: 26139481
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: (6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• SMILES: O=C1C[C@@H](C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3cccnc3)C2)c2ccccc21
• InChI: InChI=1S/C27H31N3O4/c31-25-13-24(22-10-4-5-11-23(22)25)27(33)29-15-21(34-18-19-7-6-12-28-14-19)16-30(26(32)17-29)20-8-2-1-3-9-20/h4-7,10-12,14,20-21,24H,1-3,8-9,13,15-18H2/t21-,24+/m0/s1
• InChIKey: LCNGEXUHXHLKOE-XUZZJYLKSA-N
• XLogP: 3.34
• TPSA: 79.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

The IUPAC name of (6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 26139481) is (6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

What is the SMILES notation for (6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

The canonical SMILES for (6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is O=C1C[C@@H](C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3cccnc3)C2)c2ccccc21.

What is the InChIKey of (6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

The InChIKey is LCNGEXUHXHLKOE-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H31N3O4/c31-25-13-24(22-10-4-5-11-23(22)25)27(33)29-15-21(34-18-19-7-6-12-28-14-19)16-30(26(32)17-29)20-8-2-1-3-9-20/h4-7,10-12,14,20-21,24H,1-3,8-9,13,15-18H2/t21-,24+/m0/s1.

What are the key properties of (6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

(6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 461.56 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26139481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).