(6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one

C24H26BrNO3 — CID 87564113

IUPAC(6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCC1(C[C@]2(c3ccccc3)CCN([C@H](c3ccc(Br)cc3)C3CC3)C(=O)O2)CO1
InChIInChI=1S/C24H26BrNO3/c1-23(16-28-23)15-24(19-5-3-2-4-6-19)13-14-26(22(27)29-24)21(17-7-8-17)18-9-11-20(25)12-10-18/h2-6,9-12,17,21H,7-8,13-16H2,1H3/t21-,23?,24-/m0/s1
InChIKeyAVKWRKZEBQCRBE-LMOFDZDWSA-N
MW456.38 g/mol
LogP5.82
Rot. Bonds6

About (6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one

(6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 87564113) has the molecular formula C24H26BrNO3 and a molecular weight of 456.38 g/mol. Its IUPAC name is (6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID87564113
Molecular FormulaC24H26BrNO3
Molecular Weight456.38 g/mol
Exact Mass455.11
IUPAC Name(6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCC1(C[C@]2(c3ccccc3)CCN([C@H](c3ccc(Br)cc3)C3CC3)C(=O)O2)CO1
InChIInChI=1S/C24H26BrNO3/c1-23(16-28-23)15-24(19-5-3-2-4-6-19)13-14-26(22(27)29-24)21(17-7-8-17)18-9-11-20(25)12-10-18/h2-6,9-12,17,21H,7-8,13-16H2,1H3/t21-,23?,24-/m0/s1
InChIKeyAVKWRKZEBQCRBE-LMOFDZDWSA-N
XLogP5.82
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one (CID 87564113) is (6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one is CC1(C[C@]2(c3ccccc3)CCN([C@H](c3ccc(Br)cc3)C3CC3)C(=O)O2)CO1.
What is the InChIKey of (6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is AVKWRKZEBQCRBE-LMOFDZDWSA-N. The full InChI is InChI=1S/C24H26BrNO3/c1-23(16-28-23)15-24(19-5-3-2-4-6-19)13-14-26(22(27)29-24)21(17-7-8-17)18-9-11-20(25)12-10-18/h2-6,9-12,17,21H,7-8,13-16H2,1H3/t21-,23?,24-/m0/s1.
What are the key properties of (6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 456.38 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 87564113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).