formic acid;methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate

C36H38FNO6 — CID 170605406

About formic acid;methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate

formic acid;methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate (PubChem CID 170605406) has the molecular formula C36H38FNO6 and a molecular weight of 599.70 g/mol. Its IUPAC name is formic acid;methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate.

Molecular Properties

• Compound Name: formic acid;methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate
• PubChem CID: 170605406
• Molecular Formula: C36H38FNO6
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.27
• IUPAC Name: formic acid;methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate
• SMILES: COC(=O)CCC#Cc1ccccc1-c1cccc(CC2C(Cc3ccccc3)C(C)CC23COCC(=O)N3)c1F.O=CO
• InChI: InChI=1S/C35H36FNO4.CH2O2/c1-24-21-35(23-41-22-32(38)37-35)31(30(24)19-25-11-4-3-5-12-25)20-27-15-10-17-29(34(27)36)28-16-8-6-13-26(28)14-7-9-18-33(39)40-2;2-1-3/h3-6,8,10-13,15-17,24,30-31H,9,18-23H2,1-2H3,(H,37,38);1H,(H,2,3)
• InChIKey: JZUPVXYEPLARDO-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate?

The IUPAC name of formic acid;methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate (CID 170605406) is formic acid;methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate.

What is the SMILES notation for formic acid;methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate?

The canonical SMILES for formic acid;methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate is COC(=O)CCC#Cc1ccccc1-c1cccc(CC2C(Cc3ccccc3)C(C)CC23COCC(=O)N3)c1F.O=CO.

What is the InChIKey of formic acid;methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate?

The InChIKey is JZUPVXYEPLARDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FNO4.CH2O2/c1-24-21-35(23-41-22-32(38)37-35)31(30(24)19-25-11-4-3-5-12-25)20-27-15-10-17-29(34(27)36)28-16-8-6-13-26(28)14-7-9-18-33(39)40-2;2-1-3/h3-6,8,10-13,15-17,24,30-31H,9,18-23H2,1-2H3,(H,37,38);1H,(H,2,3).

What are the key properties of formic acid;methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate?

formic acid;methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate has a molecular weight of 599.70 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate is sourced from PubChem (CID 170605406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).