[2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate

C23H18N2O5 — CID 40947157

IUPAC[2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)c1ccccc1O2
InChIInChI=1S/C23H18N2O5/c1-14(26)29-19-9-5-3-7-16(19)22(27)24-15-11-12-20-17(13-15)23(28)25(2)18-8-4-6-10-21(18)30-20/h3-13H,1-2H3,(H,24,27)
InChIKeyNUVZFFWBQFKBCA-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.25
Rot. Bonds3

About [2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate

[2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate (PubChem CID 40947157) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is [2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate
PubChem CID40947157
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name[2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)c1ccccc1O2
InChIInChI=1S/C23H18N2O5/c1-14(26)29-19-9-5-3-7-16(19)22(27)24-15-11-12-20-17(13-15)23(28)25(2)18-8-4-6-10-21(18)30-20/h3-13H,1-2H3,(H,24,27)
InChIKeyNUVZFFWBQFKBCA-UHFFFAOYSA-N
XLogP4.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
CID 40947161
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 20933384
3-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947113
2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947176
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide
CID 40947791
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide
CID 18571312
2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947312
3-cyclopentyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)propanamide
CID 20933383
4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-3-yl)benzamide
CID 46394437
3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide
CID 18571314
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-3-yl)furan-2-carboxamide
CID 46394434
N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide
CID 40947269

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate (CID 40947157) is [2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)c1ccccc1O2.
What is the InChIKey of [2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate?
The InChIKey is NUVZFFWBQFKBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-14(26)29-19-9-5-3-7-16(19)22(27)24-15-11-12-20-17(13-15)23(28)25(2)18-8-4-6-10-21(18)30-20/h3-13H,1-2H3,(H,24,27).
What are the key properties of [2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate?
[2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate has a molecular weight of 402.41 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 40947157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).