(6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C24H31N3O5 — CID 26226731

About (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

(6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26226731) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• PubChem CID: 26226731
• Molecular Formula: C24H31N3O5
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.23
• IUPAC Name: (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• SMILES: COc1cc(CN2CC(=O)N(CC(C)C)C[C@@H](OCc3cccnc3)C2)cc2c1OCO2
• InChI: InChI=1S/C24H31N3O5/c1-17(2)10-27-13-20(30-15-18-5-4-6-25-9-18)12-26(14-23(27)28)11-19-7-21(29-3)24-22(8-19)31-16-32-24/h4-9,17,20H,10-16H2,1-3H3/t20-/m0/s1
• InChIKey: HSDKCNHRMOOHEI-FQEVSTJZSA-N
• XLogP: 2.70
• TPSA: 73.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

The IUPAC name of (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 26226731) is (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

What is the SMILES notation for (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

The canonical SMILES for (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is COc1cc(CN2CC(=O)N(CC(C)C)C[C@@H](OCc3cccnc3)C2)cc2c1OCO2.

What is the InChIKey of (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

The InChIKey is HSDKCNHRMOOHEI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-17(2)10-27-13-20(30-15-18-5-4-6-25-9-18)12-26(14-23(27)28)11-19-7-21(29-3)24-22(8-19)31-16-32-24/h4-9,17,20H,10-16H2,1-3H3/t20-/m0/s1.

What are the key properties of (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

(6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 441.53 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26226731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).