benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C18H18ClNO3 — CID 165474017

IUPACbenzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOc2cc(CCl)ccc2C1
InChIInChI=1S/C18H18ClNO3/c19-11-15-6-7-16-12-20(8-9-22-17(16)10-15)18(21)23-13-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2
InChIKeyYZBCTPAHOSFTJU-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.96
Rot. Bonds3

About benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 165474017) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID165474017
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Namebenzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOc2cc(CCl)ccc2C1
InChIInChI=1S/C18H18ClNO3/c19-11-15-6-7-16-12-20(8-9-22-17(16)10-15)18(21)23-13-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2
InChIKeyYZBCTPAHOSFTJU-UHFFFAOYSA-N
XLogP3.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 165483491
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 86287947
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid
CID 171588260
benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 133060509
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46394340
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107

Frequently Asked Questions

What is the IUPAC name of benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 165474017) is benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is O=C(OCc1ccccc1)N1CCOc2cc(CCl)ccc2C1.
What is the InChIKey of benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is YZBCTPAHOSFTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-11-15-6-7-16-12-20(8-9-22-17(16)10-15)18(21)23-13-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2.
What are the key properties of benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 331.80 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 165474017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).