3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one

C20H20Cl2FNO3 — CID 58109317

IUPAC3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESO=C1OC(CCCO)(c2ccc(F)cc2)CCN1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H20Cl2FNO3/c21-16-4-7-18(22)14(12-16)13-24-10-9-20(8-1-11-25,27-19(24)26)15-2-5-17(23)6-3-15/h2-7,12,25H,1,8-11,13H2
InChIKeyRYJVXYWYGRDSLL-UHFFFAOYSA-N
MW412.29 g/mol
LogP5.14
Rot. Bonds6

About 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one

3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (PubChem CID 58109317) has the molecular formula C20H20Cl2FNO3 and a molecular weight of 412.29 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
PubChem CID58109317
Molecular FormulaC20H20Cl2FNO3
Molecular Weight412.29 g/mol
Exact Mass411.08
IUPAC Name3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESO=C1OC(CCCO)(c2ccc(F)cc2)CCN1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H20Cl2FNO3/c21-16-4-7-18(22)14(12-16)13-24-10-9-20(8-1-11-25,27-19(24)26)15-2-5-17(23)6-3-15/h2-7,12,25H,1,8-11,13H2
InChIKeyRYJVXYWYGRDSLL-UHFFFAOYSA-N
XLogP5.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-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

Related Compounds

benzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 150043418
Benzyl 4-(2-chlorophenyl)-4-fluoropiperidine-1-carboxylate
CID 23157020
3-[(2-Chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109121
(R)-6-(4-fluorophenyl)-3-((S)-1-(3-fluorophenyl)ethyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109148
(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one
CID 58109162
(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2S)-2-hydroxypropyl]-1,3-oxazinan-2-one
CID 58109174
(6R)-6-(4-fluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109186
(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-1,3-oxazinan-2-one
CID 58109238
3-[(2,5-Dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 58109261
(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 58109281
3-[(2,6-Dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 58109309
(6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109356

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (CID 58109317) is 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is O=C1OC(CCCO)(c2ccc(F)cc2)CCN1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The InChIKey is RYJVXYWYGRDSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FNO3/c21-16-4-7-18(22)14(12-16)13-24-10-9-20(8-1-11-25,27-19(24)26)15-2-5-17(23)6-3-15/h2-7,12,25H,1,8-11,13H2.
What are the key properties of 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one has a molecular weight of 412.29 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).