3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

C20H19BrFNO2 — CID 58109306

IUPAC3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN(Cc2ccccc2Br)C(=O)O1
InChIInChI=1S/C20H19BrFNO2/c1-2-11-20(16-7-9-17(22)10-8-16)12-13-23(19(24)25-20)14-15-5-3-4-6-18(15)21/h2-10H,1,11-14H2
InChIKeyMOGLHZPKTGVXCW-UHFFFAOYSA-N
MW404.28 g/mol
LogP5.40
Rot. Bonds5

About 3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 58109306) has the molecular formula C20H19BrFNO2 and a molecular weight of 404.28 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID58109306
Molecular FormulaC20H19BrFNO2
Molecular Weight404.28 g/mol
Exact Mass403.06
IUPAC Name3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN(Cc2ccccc2Br)C(=O)O1
InChIInChI=1S/C20H19BrFNO2/c1-2-11-20(16-7-9-17(22)10-8-16)12-13-23(19(24)25-20)14-15-5-3-4-6-18(15)21/h2-10H,1,11-14H2
InChIKeyMOGLHZPKTGVXCW-UHFFFAOYSA-N
XLogP5.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.28
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (CID 58109306) is 3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccc(F)cc2)CCN(Cc2ccccc2Br)C(=O)O1.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is MOGLHZPKTGVXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFNO2/c1-2-11-20(16-7-9-17(22)10-8-16)12-13-23(19(24)25-20)14-15-5-3-4-6-18(15)21/h2-10H,1,11-14H2.
What are the key properties of 3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 404.28 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).