6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one

C27H29FN2O4 — CID 90905823

IUPAC6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCOc1cncc(-c2ccc(C(C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)c1
InChIInChI=1S/C27H29FN2O4/c1-19(20-4-6-21(7-5-20)22-16-25(33-2)18-29-17-22)30-14-13-27(12-3-15-31,34-26(30)32)23-8-10-24(28)11-9-23/h4-11,16-19,31H,3,12-15H2,1-2H3
InChIKeyBGPQBTLALBOWIJ-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.47
Rot. Bonds8

About 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one

6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 90905823) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID90905823
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCOc1cncc(-c2ccc(C(C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)c1
InChIInChI=1S/C27H29FN2O4/c1-19(20-4-6-21(7-5-20)22-16-25(33-2)18-29-17-22)30-14-13-27(12-3-15-31,34-26(30)32)23-8-10-24(28)11-9-23/h4-11,16-19,31H,3,12-15H2,1-2H3
InChIKeyBGPQBTLALBOWIJ-UHFFFAOYSA-N
XLogP5.47
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 90905823) is 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is COc1cncc(-c2ccc(C(C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)c1.
What is the InChIKey of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is BGPQBTLALBOWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4/c1-19(20-4-6-21(7-5-20)22-16-25(33-2)18-29-17-22)30-14-13-27(12-3-15-31,34-26(30)32)23-8-10-24(28)11-9-23/h4-11,16-19,31H,3,12-15H2,1-2H3.
What are the key properties of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 464.54 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 90905823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).