4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid

C27H27FN2O5 — CID 123941534

IUPAC4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid
SMILESC[C@@H](c1ccc(-c2ccncc2C(=O)O)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H27FN2O5/c1-18(19-3-5-20(6-4-19)23-11-14-29-17-24(23)25(32)33)30-15-13-27(12-2-16-31,35-26(30)34)21-7-9-22(28)10-8-21/h3-11,14,17-18,31H,2,12-13,15-16H2,1H3,(H,32,33)/t18-,27+/m0/s1
InChIKeyJOOKYFPPOFAAJH-XRHLQHRESA-N
MW478.52 g/mol
LogP5.16
Rot. Bonds8

About 4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid

4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 123941534) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid
PubChem CID123941534
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid
SMILESC[C@@H](c1ccc(-c2ccncc2C(=O)O)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H27FN2O5/c1-18(19-3-5-20(6-4-19)23-11-14-29-17-24(23)25(32)33)30-15-13-27(12-2-16-31,35-26(30)34)21-7-9-22(28)10-8-21/h3-11,14,17-18,31H,2,12-13,15-16H2,1H3,(H,32,33)/t18-,27+/m0/s1
InChIKeyJOOKYFPPOFAAJH-XRHLQHRESA-N
XLogP5.16
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

(R)-6-(3-hydroxypropyl)-6-phenyl-3-((S)-1-(4-(pyridin-3-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109251
(R)-6-(3-hydroxypropyl)-6-phenyl-3-((S)-1-(4-(pyridin-2-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109704
(6R)-3-[(1S)-1-[4-(5-fluoro-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 58485289
(R)-6-(3-hydroxypropyl)-6-phenyl-3-((S)-1-(4-(pyridin-4-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58485355
6-(4-((S)-1-((S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl)ethyl)phenyl)nicotinamide
CID 58109674
Galle-Donau
CID 202234
methyl 5-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-3-carboxylate
CID 168273367
Nicotinic acid, alpha-(p-tolyl)benzyl ester
CID 59194
6-(1-((Tert-butoxy)carbonyl)piperidin-4-yl)pyridine-3-carboxylic acid
CID 86730349
methyl 4-[3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-1-[(pyridin-4-yl)methyl]-2,5-dihydro-1H-pyrrol-2-yl]benzoate
CID 3856590
methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate
CID 5940801
Methyl 4-[3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-1-(3-pyridinylmethyl)-2,5-dihydro-1H-pyrrol-2-YL]benzoate
CID 16429474

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid (CID 123941534) is 4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid is C[C@@H](c1ccc(-c2ccncc2C(=O)O)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is JOOKYFPPOFAAJH-XRHLQHRESA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-18(19-3-5-20(6-4-19)23-11-14-29-17-24(23)25(32)33)30-15-13-27(12-2-16-31,35-26(30)34)21-7-9-22(28)10-8-21/h3-11,14,17-18,31H,2,12-13,15-16H2,1H3,(H,32,33)/t18-,27+/m0/s1.
What are the key properties of 4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid?
4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 478.52 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 123941534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).