4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C29H30FN3O5 — CID 56848175

IUPAC4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)nc2)cc1C
InChIInChI=1S/C29H30FN3O5/c1-3-37-25-15-22(24(14-19(25)2)21-6-9-26(30)31-16-21)17-32-12-10-29(11-13-32)18-33(28(36)38-29)23-7-4-20(5-8-23)27(34)35/h4-9,14-16H,3,10-13,17-18H2,1-2H3,(H,34,35)
InChIKeyKDOVQDMRMPUHOM-UHFFFAOYSA-N
MW519.57 g/mol
LogP5.28
Rot. Bonds7

About 4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848175) has the molecular formula C29H30FN3O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is 4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56848175
Molecular FormulaC29H30FN3O5
Molecular Weight519.57 g/mol
Exact Mass519.22
IUPAC Name4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)nc2)cc1C
InChIInChI=1S/C29H30FN3O5/c1-3-37-25-15-22(24(14-19(25)2)21-6-9-26(30)31-16-21)17-32-12-10-29(11-13-32)18-33(28(36)38-29)23-7-4-20(5-8-23)27(34)35/h4-9,14-16H,3,10-13,17-18H2,1-2H3,(H,34,35)
InChIKeyKDOVQDMRMPUHOM-UHFFFAOYSA-N
XLogP5.28
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848175) is 4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)nc2)cc1C.
What is the InChIKey of 4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is KDOVQDMRMPUHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O5/c1-3-37-25-15-22(24(14-19(25)2)21-6-9-26(30)31-16-21)17-32-12-10-29(11-13-32)18-33(28(36)38-29)23-7-4-20(5-8-23)27(34)35/h4-9,14-16H,3,10-13,17-18H2,1-2H3,(H,34,35).
What are the key properties of 4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 519.57 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).