tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C16H20ClNO4 — CID 86648172

IUPACtert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2ccc(C(=O)CCl)cc2C1
InChIInChI=1S/C16H20ClNO4/c1-16(2,3)22-15(20)18-6-7-21-14-5-4-11(13(19)9-17)8-12(14)10-18/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyFHIJLLKVFLICLL-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.24
Rot. Bonds2

About tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 86648172) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID86648172
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Nametert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2ccc(C(=O)CCl)cc2C1
InChIInChI=1S/C16H20ClNO4/c1-16(2,3)22-15(20)18-6-7-21-14-5-4-11(13(19)9-17)8-12(14)10-18/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyFHIJLLKVFLICLL-UHFFFAOYSA-N
XLogP3.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 88950584
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578129
tert-butyl 7-formyl-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86222905
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155992414
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
CID 82242395
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 9-bromo-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxylate
CID 122439233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 86648172) is tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2ccc(C(=O)CCl)cc2C1.
What is the InChIKey of tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is FHIJLLKVFLICLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-16(2,3)22-15(20)18-6-7-21-14-5-4-11(13(19)9-17)8-12(14)10-18/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 325.79 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 86648172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).