N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C18H16BrClN2O3 — CID 23409830

IUPACN-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccc(Cl)cc2N(C(C)C(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H16BrClN2O3/c1-10(17(23)21-14-6-3-12(19)4-7-14)22-15-9-13(20)5-8-16(15)25-11(2)18(22)24/h3-11H,1-2H3,(H,21,23)
InChIKeyDEYVKYFXPFVYMU-UHFFFAOYSA-N
MW423.69 g/mol
LogP4.24
Rot. Bonds3

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

N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 23409830) has the molecular formula C18H16BrClN2O3 and a molecular weight of 423.69 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID23409830
Molecular FormulaC18H16BrClN2O3
Molecular Weight423.69 g/mol
Exact Mass422.00
IUPAC NameN-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccc(Cl)cc2N(C(C)C(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H16BrClN2O3/c1-10(17(23)21-14-6-3-12(19)4-7-14)22-15-9-13(20)5-8-16(15)25-11(2)18(22)24/h3-11H,1-2H3,(H,21,23)
InChIKeyDEYVKYFXPFVYMU-UHFFFAOYSA-N
XLogP4.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.69
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-phenylpropanamide
CID 23409595
4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 82143012
(2R)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide
CID 40978595
2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 82142631
2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-fluorophenyl)acetamide
CID 23409151
2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 23409914
2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82063434
N-(4-bromophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112783852
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3-dimethylcyclohexyl)propanamide
CID 4294196
(2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one
CID 170748575
N-(4-butylphenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409217

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 23409830) is N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC1Oc2ccc(Cl)cc2N(C(C)C(=O)Nc2ccc(Br)cc2)C1=O.
What is the InChIKey of N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is DEYVKYFXPFVYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O3/c1-10(17(23)21-14-6-3-12(19)4-7-14)22-15-9-13(20)5-8-16(15)25-11(2)18(22)24/h3-11H,1-2H3,(H,21,23).
What are the key properties of N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 423.69 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 23409830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).