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

C27H25ClFN3O4 — CID 86766063

IUPAC4-[8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCc1cc(-c2ccc(F)nc2)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1Cl
InChIInChI=1S/C27H25ClFN3O4/c1-17-12-22(19-4-7-24(29)30-14-19)20(13-23(17)28)15-31-10-8-27(9-11-31)16-32(26(35)36-27)21-5-2-18(3-6-21)25(33)34/h2-7,12-14H,8-11,15-16H2,1H3,(H,33,34)
InChIKeyBRWNZHZJQNZMMD-UHFFFAOYSA-N
MW509.97 g/mol
LogP5.54
Rot. Bonds5

About 4-[8-[[5-chloro-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-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 86766063) has the molecular formula C27H25ClFN3O4 and a molecular weight of 509.97 g/mol. Its IUPAC name is 4-[8-[[5-chloro-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-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID86766063
Molecular FormulaC27H25ClFN3O4
Molecular Weight509.97 g/mol
Exact Mass509.15
IUPAC Name4-[8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCc1cc(-c2ccc(F)nc2)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1Cl
InChIInChI=1S/C27H25ClFN3O4/c1-17-12-22(19-4-7-24(29)30-14-19)20(13-23(17)28)15-31-10-8-27(9-11-31)16-32(26(35)36-27)21-5-2-18(3-6-21)25(33)34/h2-7,12-14H,8-11,15-16H2,1H3,(H,33,34)
InChIKeyBRWNZHZJQNZMMD-UHFFFAOYSA-N
XLogP5.54
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-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-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 86766063) is 4-[8-[[5-chloro-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-chloro-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-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is Cc1cc(-c2ccc(F)nc2)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1Cl.
What is the InChIKey of 4-[8-[[5-chloro-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 BRWNZHZJQNZMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O4/c1-17-12-22(19-4-7-24(29)30-14-19)20(13-23(17)28)15-31-10-8-27(9-11-31)16-32(26(35)36-27)21-5-2-18(3-6-21)25(33)34/h2-7,12-14H,8-11,15-16H2,1H3,(H,33,34).
What are the key properties of 4-[8-[[5-chloro-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-chloro-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 509.97 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[5-chloro-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 86766063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).