methyl N-[2-(2-chloroacetyl)-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]carbamate

• ChemBase ID: 12810
• Molecular Formular: C18H17ClN2O3
• Molecular Mass: 344.79218
• Monoisotopic Mass: 344.09277009
• SMILES: C1Cc2c(N(c3c1ccc(c3)NC(=O)OC)C(=O)CCl)cccc2
• Canonical SMILES: ClCC(=O)N1c2cc(ccc2CCc2c1cccc2)NC(=O)OC
• InChI: InChI=1S/C18H17ClN2O3/c1-24-18(23)20-14-9-8-13-7-6-12-4-2-3-5-15(12)21(16(13)10-14)17(22)11-19/h2-5,8-10H,6-7,11H2,1H3,(H,20,23)
• InChIKey: QIAARHJYGNKRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[2-(2-chloroacetyl)-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]carbamate
• IUPAC Traditional name: methyl N-[2-(2-chloroacetyl)-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]carbamate
• Synonyms: [5-(2-Chloro-acetyl)-10,11-dihydro-5H-dibenzo-[b,f]azepin-3-yl]-carbamic acid methyl ester

Database IDs

• CAS Number: 134068-43-2
• MDL Number: MFCD00560918
• PubChem SID: 160976117
• PubChem CID: 798453

CALCULATED PROPERTIES

• Acid pKa: 13.063057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6904428
• LogD (pH = 7.4): 3.690442
• Log P: 3.6904428
• Molar Refractivity: 93.3345 cm^3
• Polarizability: 35.001423 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false