5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide

C29H32FN3O4 — CID 91494757

IUPAC5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide
SMILESCC(c1ccc(-c2cncc(C(=O)N(C)C)c2)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C29H32FN3O4/c1-20(21-5-7-22(8-6-21)23-17-24(19-31-18-23)27(35)32(2)3)33-15-14-29(13-4-16-34,37-28(33)36)25-9-11-26(30)12-10-25/h5-12,17-20,34H,4,13-16H2,1-3H3
InChIKeyUVUNTVOJBDSHHH-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.16
Rot. Bonds8

About 5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide

5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 91494757) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is 5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID91494757
Molecular FormulaC29H32FN3O4
Molecular Weight505.59 g/mol
Exact Mass505.24
IUPAC Name5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide
SMILESCC(c1ccc(-c2cncc(C(=O)N(C)C)c2)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C29H32FN3O4/c1-20(21-5-7-22(8-6-21)23-17-24(19-31-18-23)27(35)32(2)3)33-15-14-29(13-4-16-34,37-28(33)36)25-9-11-26(30)12-10-25/h5-12,17-20,34H,4,13-16H2,1-3H3
InChIKeyUVUNTVOJBDSHHH-UHFFFAOYSA-N
XLogP5.16
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide (CID 91494757) is 5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide is CC(c1ccc(-c2cncc(C(=O)N(C)C)c2)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is UVUNTVOJBDSHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4/c1-20(21-5-7-22(8-6-21)23-17-24(19-31-18-23)27(35)32(2)3)33-15-14-29(13-4-16-34,37-28(33)36)25-9-11-26(30)12-10-25/h5-12,17-20,34H,4,13-16H2,1-3H3.
What are the key properties of 5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide?
5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 505.59 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 91494757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).