3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide

C17H15ClN2O3 — CID 3832522

IUPAC3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide
SMILESCc1ccc2c(c1)Oc1ccc(NC(=O)CCCl)cc1C(=O)N2
InChIInChI=1S/C17H15ClN2O3/c1-10-2-4-13-15(8-10)23-14-5-3-11(19-16(21)6-7-18)9-12(14)17(22)20-13/h2-5,8-9H,6-7H2,1H3,(H,19,21)(H,20,22)
InChIKeyAQJHJJDVPIFXAZ-UHFFFAOYSA-N
MW330.77 g/mol
LogP3.92
Rot. Bonds3

About 3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide

3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide (PubChem CID 3832522) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide
PubChem CID3832522
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide
SMILESCc1ccc2c(c1)Oc1ccc(NC(=O)CCCl)cc1C(=O)N2
InChIInChI=1S/C17H15ClN2O3/c1-10-2-4-13-15(8-10)23-14-5-3-11(19-16(21)6-7-18)9-12(14)17(22)20-13/h2-5,8-9H,6-7H2,1H3,(H,19,21)(H,20,22)
InChIKeyAQJHJJDVPIFXAZ-UHFFFAOYSA-N
XLogP3.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide?
The IUPAC name of 3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide (CID 3832522) is 3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide.
What is the SMILES notation for 3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide?
The canonical SMILES for 3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide is Cc1ccc2c(c1)Oc1ccc(NC(=O)CCCl)cc1C(=O)N2.
What is the InChIKey of 3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide?
The InChIKey is AQJHJJDVPIFXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-10-2-4-13-15(8-10)23-14-5-3-11(19-16(21)6-7-18)9-12(14)17(22)20-13/h2-5,8-9H,6-7H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide?
3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide has a molecular weight of 330.77 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide is sourced from PubChem (CID 3832522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).