2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide

C16H13BrN2O3 — CID 40810154

IUPAC2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccccc3Br)cc2NC1=O
InChIInChI=1S/C16H13BrN2O3/c1-9-15(20)19-13-8-10(6-7-14(13)22-9)18-16(21)11-4-2-3-5-12(11)17/h2-9H,1H3,(H,18,21)(H,19,20)/t9-/m0/s1
InChIKeyMYIHEJNVURWWCM-VIFPVBQESA-N
MW361.20 g/mol
LogP3.42
Rot. Bonds2

About 2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide

2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide (PubChem CID 40810154) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is 2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
PubChem CID40810154
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccccc3Br)cc2NC1=O
InChIInChI=1S/C16H13BrN2O3/c1-9-15(20)19-13-8-10(6-7-14(13)22-9)18-16(21)11-4-2-3-5-12(11)17/h2-9H,1H3,(H,18,21)(H,19,20)/t9-/m0/s1
InChIKeyMYIHEJNVURWWCM-VIFPVBQESA-N
XLogP3.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129767
2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17413196
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-1-carboxamide
CID 41096038
4-bromo-2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18090700
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-propoxybenzamide
CID 35574928
3-methoxy-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-2-carboxamide
CID 9145079
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
2-butoxy-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 35574920
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 30807726
4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide
CID 18129806

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide?
The IUPAC name of 2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide (CID 40810154) is 2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide is C[C@@H]1Oc2ccc(NC(=O)c3ccccc3Br)cc2NC1=O.
What is the InChIKey of 2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide?
The InChIKey is MYIHEJNVURWWCM-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13BrN2O3/c1-9-15(20)19-13-8-10(6-7-14(13)22-9)18-16(21)11-4-2-3-5-12(11)17/h2-9H,1H3,(H,18,21)(H,19,20)/t9-/m0/s1.
What are the key properties of 2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide?
2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide has a molecular weight of 361.20 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide is sourced from PubChem (CID 40810154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).