N-(3-cyano-4-fluorophenyl)-7-methoxy-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide;N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

C53H48F2N8O5 — CID 122449317

About N-(3-cyano-4-fluorophenyl)-7-methoxy-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide;N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

N-(3-cyano-4-fluorophenyl)-7-methoxy-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide;N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 122449317) has the molecular formula C53H48F2N8O5 and a molecular weight of 915.01 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-7-methoxy-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide;N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4-fluorophenyl)-7-methoxy-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide;N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 122449317
• Molecular Formula: C53H48F2N8O5
• Molecular Weight: 915.01 g/mol
• Exact Mass: 914.37
• IUPAC Name: N-(3-cyano-4-fluorophenyl)-7-methoxy-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide;N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccc(F)c(C#N)c2)C1c1cccnc1.COc1ccc2c(c1)C(=O)N(CC(C)C)C(c1cccnc1)C2C(=O)Nc1ccc(F)c(C#N)c1
• InChI: InChI=1S/C27H25FN4O3.C26H23FN4O2/c1-16(2)15-32-25(17-5-4-10-30-14-17)24(21-8-7-20(35-3)12-22(21)27(32)34)26(33)31-19-6-9-23(28)18(11-19)13-29;1-16(2)15-31-24(17-6-5-11-29-14-17)23(20-7-3-4-8-21(20)26(31)33)25(32)30-19-9-10-22(27)18(12-19)13-28/h4-12,14,16,24-25H,15H2,1-3H3,(H,31,33);3-12,14,16,23-24H,15H2,1-2H3,(H,30,32)
• InChIKey: QZDNXARWGLERSZ-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 181.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.01
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-7-methoxy-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide;N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of N-(3-cyano-4-fluorophenyl)-7-methoxy-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide;N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 122449317) is N-(3-cyano-4-fluorophenyl)-7-methoxy-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide;N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-7-methoxy-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide;N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for N-(3-cyano-4-fluorophenyl)-7-methoxy-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide;N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccc(F)c(C#N)c2)C1c1cccnc1.COc1ccc2c(c1)C(=O)N(CC(C)C)C(c1cccnc1)C2C(=O)Nc1ccc(F)c(C#N)c1.

What is the InChIKey of N-(3-cyano-4-fluorophenyl)-7-methoxy-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide;N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is QZDNXARWGLERSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3.C26H23FN4O2/c1-16(2)15-32-25(17-5-4-10-30-14-17)24(21-8-7-20(35-3)12-22(21)27(32)34)26(33)31-19-6-9-23(28)18(11-19)13-29;1-16(2)15-31-24(17-6-5-11-29-14-17)23(20-7-3-4-8-21(20)26(31)33)25(32)30-19-9-10-22(27)18(12-19)13-28/h4-12,14,16,24-25H,15H2,1-3H3,(H,31,33);3-12,14,16,23-24H,15H2,1-2H3,(H,30,32).

What are the key properties of N-(3-cyano-4-fluorophenyl)-7-methoxy-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide;N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?

N-(3-cyano-4-fluorophenyl)-7-methoxy-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide;N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 915.01 g/mol, XLogP of 9.34, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-fluorophenyl)-7-methoxy-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide;N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 122449317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).