(2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one

C17H15BrClNO2 — CID 170748575

IUPAC(2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2cc(Br)ccc2N([C@@H](C)c2cccc(Cl)c2)C1=O
InChIInChI=1S/C17H15BrClNO2/c1-10(12-4-3-5-14(19)8-12)20-15-7-6-13(18)9-16(15)22-11(2)17(20)21/h3-11H,1-2H3/t10-,11+/m0/s1
InChIKeyPRAYCMJKZOCHPQ-WDEREUQCSA-N
MW380.67 g/mol
LogP4.98
Rot. Bonds2

About (2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one

(2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 170748575) has the molecular formula C17H15BrClNO2 and a molecular weight of 380.67 g/mol. Its IUPAC name is (2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID170748575
Molecular FormulaC17H15BrClNO2
Molecular Weight380.67 g/mol
Exact Mass379.00
IUPAC Name(2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2cc(Br)ccc2N([C@@H](C)c2cccc(Cl)c2)C1=O
InChIInChI=1S/C17H15BrClNO2/c1-10(12-4-3-5-14(19)8-12)20-15-7-6-13(18)9-16(15)22-11(2)17(20)21/h3-11H,1-2H3/t10-,11+/m0/s1
InChIKeyPRAYCMJKZOCHPQ-WDEREUQCSA-N
XLogP4.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.67
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 23409830
4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 82143012
2-[(1R)-1-(3-chlorophenyl)ethyl]isoindole-1,3-dione
CID 101386514
(2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 170748360
6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one
CID 82155631
(3R)-3-amino-7-chloro-1-[(1S)-1-(3-fluorophenyl)ethyl]-3,4-dihydroquinolin-2-one
CID 178034432
(5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one
CID 41141327
8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde
CID 82155594
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82019447
3-[1-(3-chlorophenyl)ethylamino]-1-propan-2-ylpyrrolidine-2,5-dione
CID 61043290
4-bromo-N-[1-(3-chlorophenyl)ethyl]-N-methylbenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one (CID 170748575) is (2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one is C[C@H]1Oc2cc(Br)ccc2N([C@@H](C)c2cccc(Cl)c2)C1=O.
What is the InChIKey of (2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is PRAYCMJKZOCHPQ-WDEREUQCSA-N. The full InChI is InChI=1S/C17H15BrClNO2/c1-10(12-4-3-5-14(19)8-12)20-15-7-6-13(18)9-16(15)22-11(2)17(20)21/h3-11H,1-2H3/t10-,11+/m0/s1.
What are the key properties of (2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one?
(2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 380.67 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 170748575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).