4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

C22H25N3O4 — CID 131943570

About 4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one (PubChem CID 131943570) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• PubChem CID: 131943570
• Molecular Formula: C22H25N3O4
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.18
• IUPAC Name: 4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• SMILES: COc1cccc2c1OCCCN(C(=O)C1CC(=O)N(Cc3ccccn3)C1)C2
• InChI: InChI=1S/C22H25N3O4/c1-28-19-8-4-6-16-13-24(10-5-11-29-21(16)19)22(27)17-12-20(26)25(14-17)15-18-7-2-3-9-23-18/h2-4,6-9,17H,5,10-15H2,1H3
• InChIKey: YDCMVPKXRJRUFE-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?

The IUPAC name of 4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one (CID 131943570) is 4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one.

What is the SMILES notation for 4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?

The canonical SMILES for 4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one is COc1cccc2c1OCCCN(C(=O)C1CC(=O)N(Cc3ccccn3)C1)C2.

What is the InChIKey of 4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?

The InChIKey is YDCMVPKXRJRUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-28-19-8-4-6-16-13-24(10-5-11-29-21(16)19)22(27)17-12-20(26)25(14-17)15-18-7-2-3-9-23-18/h2-4,6-9,17H,5,10-15H2,1H3.

What are the key properties of 4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?

4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one has a molecular weight of 395.46 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 131943570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).