(6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

C27H27N3O6 — CID 26222081

About (6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

(6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 26222081) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is (6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: (6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• PubChem CID: 26222081
• Molecular Formula: C27H27N3O6
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.19
• IUPAC Name: (6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• SMILES: COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)c3ccc4c(c3)OCO4)C2)c1
• InChI: InChI=1S/C27H27N3O6/c1-33-22-7-4-5-19(11-22)17-34-23-14-29(13-21-6-2-3-10-28-21)26(31)16-30(15-23)27(32)20-8-9-24-25(12-20)36-18-35-24/h2-12,23H,13-18H2,1H3/t23-/m1/s1
• InChIKey: BHYREBMGWRTUNH-HSZRJFAPSA-N
• XLogP: 2.89
• TPSA: 90.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?

The IUPAC name of (6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (CID 26222081) is (6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

What is the SMILES notation for (6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?

The canonical SMILES for (6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)c3ccc4c(c3)OCO4)C2)c1.

What is the InChIKey of (6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?

The InChIKey is BHYREBMGWRTUNH-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-33-22-7-4-5-19(11-22)17-34-23-14-29(13-21-6-2-3-10-28-21)26(31)16-30(15-23)27(32)20-8-9-24-25(12-20)36-18-35-24/h2-12,23H,13-18H2,1H3/t23-/m1/s1.

What are the key properties of (6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?

(6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 489.53 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26222081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).