8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one

C34H35N3O3 — CID 175387739

About 8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one

8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one (PubChem CID 175387739) has the molecular formula C34H35N3O3 and a molecular weight of 533.67 g/mol. Its IUPAC name is 8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one.

Molecular Properties

• Compound Name: 8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one
• PubChem CID: 175387739
• Molecular Formula: C34H35N3O3
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.27
• IUPAC Name: 8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one
• SMILES: CC(C)c1cccc(-c2cccc(C(O)C(=O)N3CCCc4c(nc(C5(c6ccccc6)CC5)[nH]c4=O)C3)c2)c1
• InChI: InChI=1S/C34H35N3O3/c1-22(2)23-9-6-10-24(19-23)25-11-7-12-26(20-25)30(38)32(40)37-18-8-15-28-29(21-37)35-33(36-31(28)39)34(16-17-34)27-13-4-3-5-14-27/h3-7,9-14,19-20,22,30,38H,8,15-18,21H2,1-2H3,(H,35,36,39)
• InChIKey: XISNXSSAHYDKNQ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one?

The IUPAC name of 8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one (CID 175387739) is 8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one.

What is the SMILES notation for 8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one?

The canonical SMILES for 8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one is CC(C)c1cccc(-c2cccc(C(O)C(=O)N3CCCc4c(nc(C5(c6ccccc6)CC5)[nH]c4=O)C3)c2)c1.

What is the InChIKey of 8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one?

The InChIKey is XISNXSSAHYDKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O3/c1-22(2)23-9-6-10-24(19-23)25-11-7-12-26(20-25)30(38)32(40)37-18-8-15-28-29(21-37)35-33(36-31(28)39)34(16-17-34)27-13-4-3-5-14-27/h3-7,9-14,19-20,22,30,38H,8,15-18,21H2,1-2H3,(H,35,36,39).

What are the key properties of 8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one?

8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one has a molecular weight of 533.67 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one is sourced from PubChem (CID 175387739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).