phenyl benzo[b][1]benzazepine-11-carboxylate

C21H15NO2 — CID 110168207

IUPACphenyl benzo[b][1]benzazepine-11-carboxylate
SMILESO=C(Oc1ccccc1)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C21H15NO2/c23-21(24-18-10-2-1-3-11-18)22-19-12-6-4-8-16(19)14-15-17-9-5-7-13-20(17)22/h1-15H
InChIKeyMXIISMJXGKXNCK-UHFFFAOYSA-N
MW313.36 g/mol
LogP5.51
Rot. Bonds1

About phenyl benzo[b][1]benzazepine-11-carboxylate

phenyl benzo[b][1]benzazepine-11-carboxylate (PubChem CID 110168207) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is phenyl benzo[b][1]benzazepine-11-carboxylate.

Molecular Properties

Compound Namephenyl benzo[b][1]benzazepine-11-carboxylate
PubChem CID110168207
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Namephenyl benzo[b][1]benzazepine-11-carboxylate
SMILESO=C(Oc1ccccc1)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C21H15NO2/c23-21(24-18-10-2-1-3-11-18)22-19-12-6-4-8-16(19)14-15-17-9-5-7-13-20(17)22/h1-15H
InChIKeyMXIISMJXGKXNCK-UHFFFAOYSA-N
XLogP5.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.36
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzo[b][1]benzazepin-11-yl(phenyl)methanone
CID 571066
benzo[b][1]benzazepine-11-carbonylazanium bromide
CID 139146710
diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
CID 67223885
phenyl 2-oxo-3H-indole-1-carboxylate
CID 15469893
1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone
CID 90679975
bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid
CID 139194666
methyl 5-bromobenzo[b][1]benzazepine-11-carboxylate
CID 11544470
diphenyl diazinane-1,2-dicarboxylate
CID 139696788
phenyl 2-[(E)-2-(4-methoxyphenyl)ethenyl]-2H-quinoline-1-carboxylate
CID 102276088
azanium phenyl carbonate
CID 21418846
phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate
CID 60630262
phenyl (3R)-2-oxo-3-thiophen-2-yl-3H-indole-1-carboxylate
CID 145023813

Frequently Asked Questions

What is the IUPAC name of phenyl benzo[b][1]benzazepine-11-carboxylate?
The IUPAC name of phenyl benzo[b][1]benzazepine-11-carboxylate (CID 110168207) is phenyl benzo[b][1]benzazepine-11-carboxylate.
What is the SMILES notation for phenyl benzo[b][1]benzazepine-11-carboxylate?
The canonical SMILES for phenyl benzo[b][1]benzazepine-11-carboxylate is O=C(Oc1ccccc1)N1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of phenyl benzo[b][1]benzazepine-11-carboxylate?
The InChIKey is MXIISMJXGKXNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2/c23-21(24-18-10-2-1-3-11-18)22-19-12-6-4-8-16(19)14-15-17-9-5-7-13-20(17)22/h1-15H.
What are the key properties of phenyl benzo[b][1]benzazepine-11-carboxylate?
phenyl benzo[b][1]benzazepine-11-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl benzo[b][1]benzazepine-11-carboxylate is sourced from PubChem (CID 110168207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).