N-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide

C22H18N2O4 — CID 53011985

IUPACN-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
SMILESCOc1cccc(NC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2O3)c1
InChIInChI=1S/C22H18N2O4/c1-24-18-12-14(21(25)23-15-6-5-7-16(13-15)27-2)10-11-20(18)28-19-9-4-3-8-17(19)22(24)26/h3-13H,1-2H3,(H,23,25)
InChIKeyQYSAJXOTIOIREQ-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.33
Rot. Bonds3

About N-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide

N-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 53011985) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
PubChem CID53011985
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC NameN-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
SMILESCOc1cccc(NC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2O3)c1
InChIInChI=1S/C22H18N2O4/c1-24-18-12-14(21(25)23-15-6-5-7-16(13-15)27-2)10-11-20(18)28-19-9-4-3-8-17(19)22(24)26/h3-13H,1-2H3,(H,23,25)
InChIKeyQYSAJXOTIOIREQ-UHFFFAOYSA-N
XLogP4.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-3-yl)benzamide
CID 46394437
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-3,4-dimethoxybenzamide
CID 40947820
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-3-yl)furan-2-carboxamide
CID 46394434
5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide
CID 53132936
(3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748739
N-(3-methoxyphenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxamide
CID 110764410
[2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate
CID 40947157
N-(3-methoxyphenyl)-4-methyl-3-pyrrol-1-ylbenzamide
CID 16590326
N-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide
CID 110691156
N-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]phenyl]-3-methoxybenzamide
CID 19318801
N-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxamide
CID 110388202
4-acetyl-N-(3-methoxyphenyl)benzamide
CID 16640996

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide (CID 53011985) is N-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide is COc1cccc(NC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2O3)c1.
What is the InChIKey of N-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide?
The InChIKey is QYSAJXOTIOIREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-24-18-12-14(21(25)23-15-6-5-7-16(13-15)27-2)10-11-20(18)28-19-9-4-3-8-17(19)22(24)26/h3-13H,1-2H3,(H,23,25).
What are the key properties of N-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide?
N-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 53011985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).