N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide

C18H16N2O3 — CID 40947512

IUPACN-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(NC(=O)C3CC3)ccc1O2
InChIInChI=1S/C18H16N2O3/c1-10-2-6-16-14(8-10)20-18(22)13-9-12(5-7-15(13)23-16)19-17(21)11-3-4-11/h2,5-9,11H,3-4H2,1H3,(H,19,21)(H,20,22)
InChIKeyWFQDBJVFKSJEBA-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.70
Rot. Bonds2

About N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide

N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide (PubChem CID 40947512) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide
PubChem CID40947512
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC NameN-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(NC(=O)C3CC3)ccc1O2
InChIInChI=1S/C18H16N2O3/c1-10-2-6-16-14(8-10)20-18(22)13-9-12(5-7-15(13)23-16)19-17(21)11-3-4-11/h2,5-9,11H,3-4H2,1H3,(H,19,21)(H,20,22)
InChIKeyWFQDBJVFKSJEBA-UHFFFAOYSA-N
XLogP3.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 5297680
2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947514
3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947451
3-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947544
2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947568
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
CID 40947537
3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571394
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 623037
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16820519
N-(1,3-dioxoisoindol-5-yl)cyclopentanecarboxamide
CID 17172079
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide?
The IUPAC name of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide (CID 40947512) is N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide.
What is the SMILES notation for N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide?
The canonical SMILES for N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide is Cc1ccc2c(c1)NC(=O)c1cc(NC(=O)C3CC3)ccc1O2.
What is the InChIKey of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide?
The InChIKey is WFQDBJVFKSJEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-10-2-6-16-14(8-10)20-18(22)13-9-12(5-7-15(13)23-16)19-17(21)11-3-4-11/h2,5-9,11H,3-4H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide?
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide has a molecular weight of 308.34 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide is sourced from PubChem (CID 40947512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).