5-[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 123761008

IUPAC5-[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(-c2cncc(C(=O)O)c2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H27FN2O5/c1-18(19-3-5-20(6-4-19)21-15-22(25(32)33)17-29-16-21)30-13-12-27(11-2-14-31,35-26(30)34)23-7-9-24(28)10-8-23/h3-10,15-18,31H,2,11-14H2,1H3,(H,32,33)/t18-,27+/m0/s1
InChIKeyWBECLCKZNNJTPX-XRHLQHRESA-N
MW478.52 g/mol
LogP5.16
Rot. Bonds8

About 5-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid

5-[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 123761008) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is 5-[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 Name5-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid
PubChem CID123761008
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name5-[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(-c2cncc(C(=O)O)c2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H27FN2O5/c1-18(19-3-5-20(6-4-19)21-15-22(25(32)33)17-29-16-21)30-13-12-27(11-2-14-31,35-26(30)34)23-7-9-24(28)10-8-23/h3-10,15-18,31H,2,11-14H2,1H3,(H,32,33)/t18-,27+/m0/s1
InChIKeyWBECLCKZNNJTPX-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

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Frequently Asked Questions

What is the IUPAC name of 5-[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 5-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid (CID 123761008) is 5-[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 5-[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 5-[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(-c2cncc(C(=O)O)c2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 5-[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 WBECLCKZNNJTPX-XRHLQHRESA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-18(19-3-5-20(6-4-19)21-15-22(25(32)33)17-29-16-21)30-13-12-27(11-2-14-31,35-26(30)34)23-7-9-24(28)10-8-23/h3-10,15-18,31H,2,11-14H2,1H3,(H,32,33)/t18-,27+/m0/s1.
What are the key properties of 5-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylic acid?
5-[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 5-[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 123761008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).