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

C17H16BrNO2 — CID 170748360

IUPAC(2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1cccc(CN2C(=O)[C@@H](C)Oc3cc(Br)ccc32)c1
InChIInChI=1S/C17H16BrNO2/c1-11-4-3-5-13(8-11)10-19-15-7-6-14(18)9-16(15)21-12(2)17(19)20/h3-9,12H,10H2,1-2H3/t12-/m1/s1
InChIKeyUXARBABYFUCLQP-GFCCVEGCSA-N
MW346.22 g/mol
LogP4.07
Rot. Bonds2

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

(2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 170748360) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is (2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID170748360
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1cccc(CN2C(=O)[C@@H](C)Oc3cc(Br)ccc32)c1
InChIInChI=1S/C17H16BrNO2/c1-11-4-3-5-13(8-11)10-19-15-7-6-14(18)9-16(15)21-12(2)17(19)20/h3-9,12H,10H2,1-2H3/t12-/m1/s1
InChIKeyUXARBABYFUCLQP-GFCCVEGCSA-N
XLogP4.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675
4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 79698444
methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411196
(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431627
(4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium
CID 170748694
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588
7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 39276711
4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411104
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
2-(2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 53016064
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018

Frequently Asked Questions

What is the IUPAC name of (2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one (CID 170748360) is (2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one is Cc1cccc(CN2C(=O)[C@@H](C)Oc3cc(Br)ccc32)c1.
What is the InChIKey of (2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is UXARBABYFUCLQP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-11-4-3-5-13(8-11)10-19-15-7-6-14(18)9-16(15)21-12(2)17(19)20/h3-9,12H,10H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one?
(2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 346.22 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 170748360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).