2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile

C26H22ClFN4O3 — CID 171903441

About 2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile

2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile (PubChem CID 171903441) has the molecular formula C26H22ClFN4O3 and a molecular weight of 492.94 g/mol. Its IUPAC name is 2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile
• PubChem CID: 171903441
• Molecular Formula: C26H22ClFN4O3
• Molecular Weight: 492.94 g/mol
• Exact Mass: 492.14
• IUPAC Name: 2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile
• SMILES: COc1cc(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)N(CC#N)C3C2)c(Cl)cc1F
• InChI: InChI=1S/C26H22ClFN4O3/c1-35-24-11-19(20(27)12-21(24)28)15-6-7-18-22(10-15)31(9-8-29)26(34)32(25(18)33)23-14-30-13-16-4-2-3-5-17(16)23/h2-5,11-15,18,22H,6-7,9-10H2,1H3
• InChIKey: HKWYZXOTNSPQLI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 86.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.94
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile?

The IUPAC name of 2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile (CID 171903441) is 2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile.

What is the SMILES notation for 2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile?

The canonical SMILES for 2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile is COc1cc(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)N(CC#N)C3C2)c(Cl)cc1F.

What is the InChIKey of 2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile?

The InChIKey is HKWYZXOTNSPQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O3/c1-35-24-11-19(20(27)12-21(24)28)15-6-7-18-22(10-15)31(9-8-29)26(34)32(25(18)33)23-14-30-13-16-4-2-3-5-17(16)23/h2-5,11-15,18,22H,6-7,9-10H2,1H3.

What are the key properties of 2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile?

2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile has a molecular weight of 492.94 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile is sourced from PubChem (CID 171903441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).