N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C24H22FN3O3 — CID 140669615

About N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 140669615) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 140669615
• Molecular Formula: C24H22FN3O3
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.16
• IUPAC Name: N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: N#C[C@H](Cc1ccc(-c2ccc3c(c2)COC3=O)cc1F)NC(=O)C1NC2CCC1C2
• InChI: InChI=1S/C24H22FN3O3/c25-21-10-14(13-4-6-20-17(7-13)12-31-24(20)30)1-2-15(21)8-19(11-26)28-23(29)22-16-3-5-18(9-16)27-22/h1-2,4,6-7,10,16,18-19,22,27H,3,5,8-9,12H2,(H,28,29)/t16?,18?,19-,22?/m0/s1
• InChIKey: WTHQKFUPVXDWIU-CRXGBULASA-N
• XLogP: 2.85
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 140669615) is N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3c(c2)COC3=O)cc1F)NC(=O)C1NC2CCC1C2.

What is the InChIKey of N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is WTHQKFUPVXDWIU-CRXGBULASA-N. The full InChI is InChI=1S/C24H22FN3O3/c25-21-10-14(13-4-6-20-17(7-13)12-31-24(20)30)1-2-15(21)8-19(11-26)28-23(29)22-16-3-5-18(9-16)27-22/h1-2,4,6-7,10,16,18-19,22,27H,3,5,8-9,12H2,(H,28,29)/t16?,18?,19-,22?/m0/s1.

What are the key properties of N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 140669615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).