N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide

C30H27FN2O3 — CID 91601469

About N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide

N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 91601469) has the molecular formula C30H27FN2O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide
• PubChem CID: 91601469
• Molecular Formula: C30H27FN2O3
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.20
• IUPAC Name: N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide
• SMILES: Cc1ccc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2oc3ccccc3c2C)c(-c2cccc(F)c2)c1
• InChI: InChI=1S/C30H27FN2O3/c1-17-10-11-23(24(12-17)19-6-5-7-21(31)13-19)30(35)33-16-20-14-25(20)26(33)15-32-29(34)28-18(2)22-8-3-4-9-27(22)36-28/h3-13,20,25-26H,14-16H2,1-2H3,(H,32,34)/t20-,25-,26-/m1/s1
• InChIKey: DKWJMWWNMFGOLX-LIKDZFNVSA-N
• XLogP: 5.75
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide?

The IUPAC name of N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide (CID 91601469) is N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide is Cc1ccc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2oc3ccccc3c2C)c(-c2cccc(F)c2)c1.

What is the InChIKey of N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide?

The InChIKey is DKWJMWWNMFGOLX-LIKDZFNVSA-N. The full InChI is InChI=1S/C30H27FN2O3/c1-17-10-11-23(24(12-17)19-6-5-7-21(31)13-19)30(35)33-16-20-14-25(20)26(33)15-32-29(34)28-18(2)22-8-3-4-9-27(22)36-28/h3-13,20,25-26H,14-16H2,1-2H3,(H,32,34)/t20-,25-,26-/m1/s1.

What are the key properties of N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide?

N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 91601469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).