3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide

C25H27N5O2 — CID 112768071

About 3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide

3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide (PubChem CID 112768071) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide
• PubChem CID: 112768071
• Molecular Formula: C25H27N5O2
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.22
• IUPAC Name: 3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide
• SMILES: CC(C)Cn1nc(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)c2ccccc2c1=O
• InChI: InChI=1S/C25H27N5O2/c1-16(2)15-30-25(32)19-9-6-5-8-18(19)23(28-30)24(31)26-17-11-12-21-20(14-17)27-22-10-4-3-7-13-29(21)22/h5-6,8-9,11-12,14,16H,3-4,7,10,13,15H2,1-2H3,(H,26,31)
• InChIKey: GRUXXQWMFXVEDR-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide?

The IUPAC name of 3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide (CID 112768071) is 3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide.

What is the SMILES notation for 3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide?

The canonical SMILES for 3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)c2ccccc2c1=O.

What is the InChIKey of 3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide?

The InChIKey is GRUXXQWMFXVEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-16(2)15-30-25(32)19-9-6-5-8-18(19)23(28-30)24(31)26-17-11-12-21-20(14-17)27-22-10-4-3-7-13-29(21)22/h5-6,8-9,11-12,14,16H,3-4,7,10,13,15H2,1-2H3,(H,26,31).

What are the key properties of 3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide?

3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide is sourced from PubChem (CID 112768071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).