methyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate

C28H29FN2O5 — CID 66856725

IUPACmethyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2ccc([C@H](C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)c1
InChIInChI=1S/C28H29FN2O5/c1-19(20-4-6-21(7-5-20)22-16-23(18-30-17-22)26(33)35-2)31-14-13-28(12-3-15-32,36-27(31)34)24-8-10-25(29)11-9-24/h4-11,16-19,32H,3,12-15H2,1-2H3/t19-,28?/m0/s1
InChIKeyUSPIBVIMHSHKQY-ZAFBDEJNSA-N
MW492.55 g/mol
LogP5.25
Rot. Bonds8

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

methyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate (PubChem CID 66856725) has the molecular formula C28H29FN2O5 and a molecular weight of 492.55 g/mol. Its IUPAC name is methyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate
PubChem CID66856725
Molecular FormulaC28H29FN2O5
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC Namemethyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2ccc([C@H](C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)c1
InChIInChI=1S/C28H29FN2O5/c1-19(20-4-6-21(7-5-20)22-16-23(18-30-17-22)26(33)35-2)31-14-13-28(12-3-15-32,36-27(31)34)24-8-10-25(29)11-9-24/h4-11,16-19,32H,3,12-15H2,1-2H3/t19-,28?/m0/s1
InChIKeyUSPIBVIMHSHKQY-ZAFBDEJNSA-N
XLogP5.25
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate (CID 66856725) is methyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate is COC(=O)c1cncc(-c2ccc([C@H](C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)c1.
What is the InChIKey of methyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate?
The InChIKey is USPIBVIMHSHKQY-ZAFBDEJNSA-N. The full InChI is InChI=1S/C28H29FN2O5/c1-19(20-4-6-21(7-5-20)22-16-23(18-30-17-22)26(33)35-2)31-14-13-28(12-3-15-32,36-27(31)34)24-8-10-25(29)11-9-24/h4-11,16-19,32H,3,12-15H2,1-2H3/t19-,28?/m0/s1.
What are the key properties of methyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate?
methyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(1S)-1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 66856725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).