2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide

C12H13ClN2O3 — CID 146094463

IUPAC2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
SMILESCN1C(=O)[C@H](NC(=O)CCl)COc2ccccc21
InChIInChI=1S/C12H13ClN2O3/c1-15-9-4-2-3-5-10(9)18-7-8(12(15)17)14-11(16)6-13/h2-5,8H,6-7H2,1H3,(H,14,16)/t8-/m1/s1
InChIKeyUQKIOMJTUCOYLR-MRVPVSSYSA-N
MW268.70 g/mol
LogP0.77
Rot. Bonds2

About 2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide

2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide (PubChem CID 146094463) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
PubChem CID146094463
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
SMILESCN1C(=O)[C@H](NC(=O)CCl)COc2ccccc21
InChIInChI=1S/C12H13ClN2O3/c1-15-9-4-2-3-5-10(9)18-7-8(12(15)17)14-11(16)6-13/h2-5,8H,6-7H2,1H3,(H,14,16)/t8-/m1/s1
InChIKeyUQKIOMJTUCOYLR-MRVPVSSYSA-N
XLogP0.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 50.77
H-Bond Donors ≤ 51
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-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide?
The IUPAC name of 2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide (CID 146094463) is 2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide?
The canonical SMILES for 2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide is CN1C(=O)[C@H](NC(=O)CCl)COc2ccccc21.
What is the InChIKey of 2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide?
The InChIKey is UQKIOMJTUCOYLR-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-15-9-4-2-3-5-10(9)18-7-8(12(15)17)14-11(16)6-13/h2-5,8H,6-7H2,1H3,(H,14,16)/t8-/m1/s1.
What are the key properties of 2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide?
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide has a molecular weight of 268.70 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide is sourced from PubChem (CID 146094463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).