phenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

C21H18N2O — CID 19833954

IUPACphenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(/Oc1ccccc1)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C21H18N2O/c22-21(24-18-10-2-1-3-11-18)23-14-16-8-4-6-12-19(16)20-13-7-5-9-17(20)15-23/h1-13,22H,14-15H2/b22-21+
InChIKeyPVUVFRWUGDDEKI-QURGRASLSA-N
MW314.39 g/mol
LogP4.68
Rot. Bonds1

About phenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

phenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (PubChem CID 19833954) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is phenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.

Molecular Properties

Compound Namephenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
PubChem CID19833954
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Namephenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(/Oc1ccccc1)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C21H18N2O/c22-21(24-18-10-2-1-3-11-18)23-14-16-8-4-6-12-19(16)20-13-7-5-9-17(20)15-23/h1-13,22H,14-15H2/b22-21+
InChIKeyPVUVFRWUGDDEKI-QURGRASLSA-N
XLogP4.68
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The IUPAC name of phenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (CID 19833954) is phenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.
What is the SMILES notation for phenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The canonical SMILES for phenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is [H]/N=C(/Oc1ccccc1)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of phenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The InChIKey is PVUVFRWUGDDEKI-QURGRASLSA-N. The full InChI is InChI=1S/C21H18N2O/c22-21(24-18-10-2-1-3-11-18)23-14-16-8-4-6-12-19(16)20-13-7-5-9-17(20)15-23/h1-13,22H,14-15H2/b22-21+.
What are the key properties of phenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
phenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate has a molecular weight of 314.39 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is sourced from PubChem (CID 19833954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).