(2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide

C18H17ClN2O3 — CID 40978595

IUPAC(2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)N2C(=O)COc3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H17ClN2O3/c1-11-3-6-14(7-4-11)20-18(23)12(2)21-15-9-13(19)5-8-16(15)24-10-17(21)22/h3-9,12H,10H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyNEXYHGBQMUULQG-GFCCVEGCSA-N
MW344.80 g/mol
LogP3.40
Rot. Bonds3

About (2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide

(2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide (PubChem CID 40978595) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is (2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide
PubChem CID40978595
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name(2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)N2C(=O)COc3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H17ClN2O3/c1-11-3-6-14(7-4-11)20-18(23)12(2)21-15-9-13(19)5-8-16(15)24-10-17(21)22/h3-9,12H,10H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyNEXYHGBQMUULQG-GFCCVEGCSA-N
XLogP3.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorophenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 23409636
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 23409886
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 23409734
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3291345
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 23409730
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788
N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 23409830
2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide
CID 42846396
6-chloro-N-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521483
N-[(2-ethoxyphenyl)methyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 22427061
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dimethylphenyl)acetamide
CID 23409557
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 1263385

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide?
The IUPAC name of (2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide (CID 40978595) is (2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)[C@@H](C)N2C(=O)COc3ccc(Cl)cc32)cc1.
What is the InChIKey of (2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide?
The InChIKey is NEXYHGBQMUULQG-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-11-3-6-14(7-4-11)20-18(23)12(2)21-15-9-13(19)5-8-16(15)24-10-17(21)22/h3-9,12H,10H2,1-2H3,(H,20,23)/t12-/m1/s1.
What are the key properties of (2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide?
(2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide has a molecular weight of 344.80 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 40978595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).