5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid

C36H36FNO6 — CID 174263291

IUPAC5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid
SMILESC[C@@H]1CC2(COCC(=O)N2)C(Cc2cccc(-c3ccccc3C#CCCC(=O)O)c2F)C1CC(=O)OCc1ccccc1
InChIInChI=1S/C36H36FNO6/c1-24-20-36(23-43-22-32(39)38-36)31(30(24)19-34(42)44-21-25-10-3-2-4-11-25)18-27-14-9-16-29(35(27)37)28-15-7-5-12-26(28)13-6-8-17-33(40)41/h2-5,7,9-12,14-16,24,30-31H,8,17-23H2,1H3,(H,38,39)(H,40,41)/t24-,30?,31?,36?/m1/s1
InChIKeyVRQMLCYKADKDFE-VCSLFIOVSA-N
MW597.68 g/mol
LogP5.54
Rot. Bonds9

About 5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid

5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid (PubChem CID 174263291) has the molecular formula C36H36FNO6 and a molecular weight of 597.68 g/mol. Its IUPAC name is 5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid.

Molecular Properties

Compound Name5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid
PubChem CID174263291
Molecular FormulaC36H36FNO6
Molecular Weight597.68 g/mol
Exact Mass597.25
IUPAC Name5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid
SMILESC[C@@H]1CC2(COCC(=O)N2)C(Cc2cccc(-c3ccccc3C#CCCC(=O)O)c2F)C1CC(=O)OCc1ccccc1
InChIInChI=1S/C36H36FNO6/c1-24-20-36(23-43-22-32(39)38-36)31(30(24)19-34(42)44-21-25-10-3-2-4-11-25)18-27-14-9-16-29(35(27)37)28-15-7-5-12-26(28)13-6-8-17-33(40)41/h2-5,7,9-12,14-16,24,30-31H,8,17-23H2,1H3,(H,38,39)(H,40,41)/t24-,30?,31?,36?/m1/s1
InChIKeyVRQMLCYKADKDFE-VCSLFIOVSA-N
XLogP5.54
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid?
The IUPAC name of 5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid (CID 174263291) is 5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid.
What is the SMILES notation for 5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid?
The canonical SMILES for 5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid is C[C@@H]1CC2(COCC(=O)N2)C(Cc2cccc(-c3ccccc3C#CCCC(=O)O)c2F)C1CC(=O)OCc1ccccc1.
What is the InChIKey of 5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid?
The InChIKey is VRQMLCYKADKDFE-VCSLFIOVSA-N. The full InChI is InChI=1S/C36H36FNO6/c1-24-20-36(23-43-22-32(39)38-36)31(30(24)19-34(42)44-21-25-10-3-2-4-11-25)18-27-14-9-16-29(35(27)37)28-15-7-5-12-26(28)13-6-8-17-33(40)41/h2-5,7,9-12,14-16,24,30-31H,8,17-23H2,1H3,(H,38,39)(H,40,41)/t24-,30?,31?,36?/m1/s1.
What are the key properties of 5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid?
5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid has a molecular weight of 597.68 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-fluoro-3-[[(2R)-2-methyl-7-oxo-3-(2-oxo-2-phenylmethoxyethyl)-9-oxa-6-azaspiro[4.5]decan-4-yl]methyl]phenyl]phenyl]pent-4-ynoic acid is sourced from PubChem (CID 174263291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).