2-[1-(2-methoxyethyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

C16H26N4O2 — CID 50958301

About 2-[1-(2-methoxyethyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

2-[1-(2-methoxyethyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 50958301) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[1-(2-methoxyethyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
• PubChem CID: 50958301
• Molecular Formula: C16H26N4O2
• Molecular Weight: 306.41 g/mol
• Exact Mass: 306.21
• IUPAC Name: 2-[1-(2-methoxyethyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
• SMILES: COCCN1CCC(c2nc3c([nH]2)CC(C)(C)CNC3=O)C1
• InChI: InChI=1S/C16H26N4O2/c1-16(2)8-12-13(15(21)17-10-16)19-14(18-12)11-4-5-20(9-11)6-7-22-3/h11H,4-10H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: XFTVTQAQOFJZGE-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.41
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?

The IUPAC name of 2-[1-(2-methoxyethyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 50958301) is 2-[1-(2-methoxyethyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

What is the SMILES notation for 2-[1-(2-methoxyethyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?

The canonical SMILES for 2-[1-(2-methoxyethyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is COCCN1CCC(c2nc3c([nH]2)CC(C)(C)CNC3=O)C1.

What is the InChIKey of 2-[1-(2-methoxyethyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?

The InChIKey is XFTVTQAQOFJZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-16(2)8-12-13(15(21)17-10-16)19-14(18-12)11-4-5-20(9-11)6-7-22-3/h11H,4-10H2,1-3H3,(H,17,21)(H,18,19).

What are the key properties of 2-[1-(2-methoxyethyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?

2-[1-(2-methoxyethyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 306.41 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-methoxyethyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50958301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).