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

C28H28FN3O5 — CID 56847731

IUPAC4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOCc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)ccc1-c1ccc(F)nc1
InChIInChI=1S/C28H28FN3O5/c1-36-17-22-14-19(2-8-24(22)21-5-9-25(29)30-15-21)16-31-12-10-28(11-13-31)18-32(27(35)37-28)23-6-3-20(4-7-23)26(33)34/h2-9,14-15H,10-13,16-18H2,1H3,(H,33,34)
InChIKeyQMJJRRBAFWBHNR-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.72
Rot. Bonds7

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

4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56847731) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56847731
Molecular FormulaC28H28FN3O5
Molecular Weight505.55 g/mol
Exact Mass505.20
IUPAC Name4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOCc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)ccc1-c1ccc(F)nc1
InChIInChI=1S/C28H28FN3O5/c1-36-17-22-14-19(2-8-24(22)21-5-9-25(29)30-15-21)16-31-12-10-28(11-13-31)18-32(27(35)37-28)23-6-3-20(4-7-23)26(33)34/h2-9,14-15H,10-13,16-18H2,1H3,(H,33,34)
InChIKeyQMJJRRBAFWBHNR-UHFFFAOYSA-N
XLogP4.72
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.72
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-[[4-(6-fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56847731) is 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is COCc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)ccc1-c1ccc(F)nc1.
What is the InChIKey of 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is QMJJRRBAFWBHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-36-17-22-14-19(2-8-24(22)21-5-9-25(29)30-15-21)16-31-12-10-28(11-13-31)18-32(27(35)37-28)23-6-3-20(4-7-23)26(33)34/h2-9,14-15H,10-13,16-18H2,1H3,(H,33,34).
What are the key properties of 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 505.55 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56847731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).