3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one

C20H26BrNO2 — CID 66735700

IUPAC3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one
SMILESC=C(C)CC1(CC2CC2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C20H26BrNO2/c1-14(2)12-20(13-16-4-5-16)10-11-22(19(23)24-20)15(3)17-6-8-18(21)9-7-17/h6-9,15-16H,1,4-5,10-13H2,2-3H3/t15-,20?/m0/s1
InChIKeyUPBHOILEXZHBKB-OOJLDXBWSA-N
MW392.34 g/mol
LogP5.86
Rot. Bonds6

About 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one

3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one (PubChem CID 66735700) has the molecular formula C20H26BrNO2 and a molecular weight of 392.34 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one
PubChem CID66735700
Molecular FormulaC20H26BrNO2
Molecular Weight392.34 g/mol
Exact Mass391.11
IUPAC Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one
SMILESC=C(C)CC1(CC2CC2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C20H26BrNO2/c1-14(2)12-20(13-16-4-5-16)10-11-22(19(23)24-20)15(3)17-6-8-18(21)9-7-17/h6-9,15-16H,1,4-5,10-13H2,2-3H3/t15-,20?/m0/s1
InChIKeyUPBHOILEXZHBKB-OOJLDXBWSA-N
XLogP5.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-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 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one (CID 66735700) is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one is C=C(C)CC1(CC2CC2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one?
The InChIKey is UPBHOILEXZHBKB-OOJLDXBWSA-N. The full InChI is InChI=1S/C20H26BrNO2/c1-14(2)12-20(13-16-4-5-16)10-11-22(19(23)24-20)15(3)17-6-8-18(21)9-7-17/h6-9,15-16H,1,4-5,10-13H2,2-3H3/t15-,20?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one?
3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one has a molecular weight of 392.34 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(cyclopropylmethyl)-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 66735700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).