6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide

C25H31FN4O4 — CID 66857281

IUPAC6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(N2CCC[C@H](N3CC[C@](CCCO)(c4ccc(F)cc4)OC3=O)C2)nc1
InChIInChI=1S/C25H31FN4O4/c1-27-23(32)18-5-10-22(28-16-18)29-13-2-4-21(17-29)30-14-12-25(11-3-15-31,34-24(30)33)19-6-8-20(26)9-7-19/h5-10,16,21,31H,2-4,11-15,17H2,1H3,(H,27,32)/t21-,25+/m0/s1
InChIKeyXBICLWOBEURIFT-SQJMNOBHSA-N
MW470.55 g/mol
LogP3.06
Rot. Bonds7

About 6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide

6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide (PubChem CID 66857281) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is 6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide
PubChem CID66857281
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Name6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(N2CCC[C@H](N3CC[C@](CCCO)(c4ccc(F)cc4)OC3=O)C2)nc1
InChIInChI=1S/C25H31FN4O4/c1-27-23(32)18-5-10-22(28-16-18)29-13-2-4-21(17-29)30-14-12-25(11-3-15-31,34-24(30)33)19-6-8-20(26)9-7-19/h5-10,16,21,31H,2-4,11-15,17H2,1H3,(H,27,32)/t21-,25+/m0/s1
InChIKeyXBICLWOBEURIFT-SQJMNOBHSA-N
XLogP3.06
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide (CID 66857281) is 6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide is CNC(=O)c1ccc(N2CCC[C@H](N3CC[C@](CCCO)(c4ccc(F)cc4)OC3=O)C2)nc1.
What is the InChIKey of 6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide?
The InChIKey is XBICLWOBEURIFT-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-27-23(32)18-5-10-22(28-16-18)29-13-2-4-21(17-29)30-14-12-25(11-3-15-31,34-24(30)33)19-6-8-20(26)9-7-19/h5-10,16,21,31H,2-4,11-15,17H2,1H3,(H,27,32)/t21-,25+/m0/s1.
What are the key properties of 6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide?
6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 66857281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).