N-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide

C23H19ClN2O3 — CID 53132941

IUPACN-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Oc2ccc(C(=O)Nc3ccc(Cl)cc3C)cc21
InChIInChI=1S/C23H19ClN2O3/c1-3-26-19-13-15(22(27)25-18-10-9-16(24)12-14(18)2)8-11-21(19)29-20-7-5-4-6-17(20)23(26)28/h4-13H,3H2,1-2H3,(H,25,27)
InChIKeyQEXJQTCQCVODBO-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.67
Rot. Bonds3

About N-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide

N-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 53132941) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
PubChem CID53132941
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC NameN-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Oc2ccc(C(=O)Nc3ccc(Cl)cc3C)cc21
InChIInChI=1S/C23H19ClN2O3/c1-3-26-19-13-15(22(27)25-18-10-9-16(24)12-14(18)2)8-11-21(19)29-20-7-5-4-6-17(20)23(26)28/h4-13H,3H2,1-2H3,(H,25,27)
InChIKeyQEXJQTCQCVODBO-UHFFFAOYSA-N
XLogP5.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
CID 53132954
5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide
CID 53132952
5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one
CID 53037560
N-(4-chloro-2-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1189042
3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one
CID 53037539
N-(4-chloro-2-methylphenyl)-4-phenylbenzamide
CID 19174130
4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-3-yl)benzamide
CID 46394437
N-(4-chloro-2-methylphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907535
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-methylbenzamide
CID 3998958
N-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
CID 53011985
N-(4-chloro-2-methylphenyl)-2,4,5-trimethylbenzamide
CID 100708233
2-ethoxy-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947309

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide (CID 53132941) is N-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide is CCN1C(=O)c2ccccc2Oc2ccc(C(=O)Nc3ccc(Cl)cc3C)cc21.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide?
The InChIKey is QEXJQTCQCVODBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-3-26-19-13-15(22(27)25-18-10-9-16(24)12-14(18)2)8-11-21(19)29-20-7-5-4-6-17(20)23(26)28/h4-13H,3H2,1-2H3,(H,25,27).
What are the key properties of N-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide?
N-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 406.87 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 53132941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).