(4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

C27H26FN3O2 — CID 51718829

About (4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

(4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 51718829) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is (4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
• PubChem CID: 51718829
• Molecular Formula: C27H26FN3O2
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.20
• IUPAC Name: (4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
• SMILES: Cc1cccnc1NC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2
• InChI: InChI=1S/C27H26FN3O2/c1-18-10-9-17-29-24(18)30-25(32)23-19-11-3-4-12-20(19)26(33)31(22-14-6-5-13-21(22)28)27(23)15-7-2-8-16-27/h3-6,9-14,17,23H,2,7-8,15-16H2,1H3,(H,29,30,32)/t23-/m0/s1
• InChIKey: VZEYXXIRHMESLQ-QHCPKHFHSA-N
• XLogP: 5.61
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?

The IUPAC name of (4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 51718829) is (4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

What is the SMILES notation for (4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?

The canonical SMILES for (4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is Cc1cccnc1NC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2.

What is the InChIKey of (4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?

The InChIKey is VZEYXXIRHMESLQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-18-10-9-17-29-24(18)30-25(32)23-19-11-3-4-12-20(19)26(33)31(22-14-6-5-13-21(22)28)27(23)15-7-2-8-16-27/h3-6,9-14,17,23H,2,7-8,15-16H2,1H3,(H,29,30,32)/t23-/m0/s1.

What are the key properties of (4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?

(4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 51718829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).