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

C16H13ClN2O3 — CID 3744539

IUPAC2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
SMILESCc1ccc2c(c1)Oc1ccc(NC(=O)CCl)cc1C(=O)N2
InChIInChI=1S/C16H13ClN2O3/c1-9-2-4-12-14(6-9)22-13-5-3-10(18-15(20)8-17)7-11(13)16(21)19-12/h2-7H,8H2,1H3,(H,18,20)(H,19,21)
InChIKeyMCYVKFXWVMREIA-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.53
Rot. Bonds2

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

2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide (PubChem CID 3744539) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
PubChem CID3744539
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
SMILESCc1ccc2c(c1)Oc1ccc(NC(=O)CCl)cc1C(=O)N2
InChIInChI=1S/C16H13ClN2O3/c1-9-2-4-12-14(6-9)22-13-5-3-10(18-15(20)8-17)7-11(13)16(21)19-12/h2-7H,8H2,1H3,(H,18,20)(H,19,21)
InChIKeyMCYVKFXWVMREIA-UHFFFAOYSA-N
XLogP3.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.53
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 2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
The IUPAC name of 2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide (CID 3744539) is 2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
The canonical SMILES for 2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide is Cc1ccc2c(c1)Oc1ccc(NC(=O)CCl)cc1C(=O)N2.
What is the InChIKey of 2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
The InChIKey is MCYVKFXWVMREIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-9-2-4-12-14(6-9)22-13-5-3-10(18-15(20)8-17)7-11(13)16(21)19-12/h2-7H,8H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide has a molecular weight of 316.74 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide is sourced from PubChem (CID 3744539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).