6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C25H29N3O3 — CID 66857750

IUPAC6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccn(C)n2)cc1)N1CCC(CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C25H29N3O3/c1-19(20-9-11-21(12-10-20)23-13-16-27(2)26-23)28-17-15-25(14-6-18-29,31-24(28)30)22-7-4-3-5-8-22/h3-5,7-13,16,19,29H,6,14-15,17-18H2,1-2H3/t19-,25?/m0/s1
InChIKeyABEYUELKIQGUQI-UBDBMELISA-N
MW419.53 g/mol
LogP4.66
Rot. Bonds7

About 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 66857750) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID66857750
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccn(C)n2)cc1)N1CCC(CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C25H29N3O3/c1-19(20-9-11-21(12-10-20)23-13-16-27(2)26-23)28-17-15-25(14-6-18-29,31-24(28)30)22-7-4-3-5-8-22/h3-5,7-13,16,19,29H,6,14-15,17-18H2,1-2H3/t19-,25?/m0/s1
InChIKeyABEYUELKIQGUQI-UBDBMELISA-N
XLogP4.66
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 66857750) is 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccn(C)n2)cc1)N1CCC(CCCO)(c2ccccc2)OC1=O.
What is the InChIKey of 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is ABEYUELKIQGUQI-UBDBMELISA-N. The full InChI is InChI=1S/C25H29N3O3/c1-19(20-9-11-21(12-10-20)23-13-16-27(2)26-23)28-17-15-25(14-6-18-29,31-24(28)30)22-7-4-3-5-8-22/h3-5,7-13,16,19,29H,6,14-15,17-18H2,1-2H3/t19-,25?/m0/s1.
What are the key properties of 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 419.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methylpyrazol-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 66857750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).