N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide

C27H25FN2O — CID 155087745

About N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide

N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide (PubChem CID 155087745) has the molecular formula C27H25FN2O and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide.

Molecular Properties

• Compound Name: N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide
• PubChem CID: 155087745
• Molecular Formula: C27H25FN2O
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.20
• IUPAC Name: N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide
• SMILES: C#Cc1ccc(C(=O)NCC2C[C@@H]3CC(c4ccnc5ccc(F)cc45)C[C@@H]3C2)cc1
• InChI: InChI=1S/C27H25FN2O/c1-2-17-3-5-19(6-4-17)27(31)30-16-18-11-20-13-22(14-21(20)12-18)24-9-10-29-26-8-7-23(28)15-25(24)26/h1,3-10,15,18,20-22H,11-14,16H2,(H,30,31)/t18?,20-,21+,22?
• InChIKey: DZQLAOBGCABKHN-IZQOUKSCSA-N
• XLogP: 5.30
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide?

The IUPAC name of N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide (CID 155087745) is N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide.

What is the SMILES notation for N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide?

The canonical SMILES for N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide is C#Cc1ccc(C(=O)NCC2C[C@@H]3CC(c4ccnc5ccc(F)cc45)C[C@@H]3C2)cc1.

What is the InChIKey of N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide?

The InChIKey is DZQLAOBGCABKHN-IZQOUKSCSA-N. The full InChI is InChI=1S/C27H25FN2O/c1-2-17-3-5-19(6-4-17)27(31)30-16-18-11-20-13-22(14-21(20)12-18)24-9-10-29-26-8-7-23(28)15-25(24)26/h1,3-10,15,18,20-22H,11-14,16H2,(H,30,31)/t18?,20-,21+,22?.

What are the key properties of N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide?

N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide has a molecular weight of 412.51 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide is sourced from PubChem (CID 155087745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).