ethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

C23H21N3O2 — CID 19833885

IUPACethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILESCCO/C(=N\C(=O)c1ccncc1)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C23H21N3O2/c1-2-28-23(25-22(27)17-11-13-24-14-12-17)26-15-18-7-3-5-9-20(18)21-10-6-4-8-19(21)16-26/h3-14H,2,15-16H2,1H3/b25-23-
InChIKeyKVJIPYXRMCGGBR-BZZOAKBMSA-N
MW371.44 g/mol
LogP4.30
Rot. Bonds2

About ethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

ethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (PubChem CID 19833885) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.

Molecular Properties

Compound Nameethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
PubChem CID19833885
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Nameethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILESCCO/C(=N\C(=O)c1ccncc1)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C23H21N3O2/c1-2-28-23(25-22(27)17-11-13-24-14-12-17)26-15-18-7-3-5-9-20(18)21-10-6-4-8-19(21)16-26/h3-14H,2,15-16H2,1H3/b25-23-
InChIKeyKVJIPYXRMCGGBR-BZZOAKBMSA-N
XLogP4.30
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The IUPAC name of ethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (CID 19833885) is ethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.
What is the SMILES notation for ethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The canonical SMILES for ethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is CCO/C(=N\C(=O)c1ccncc1)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of ethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The InChIKey is KVJIPYXRMCGGBR-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-2-28-23(25-22(27)17-11-13-24-14-12-17)26-15-18-7-3-5-9-20(18)21-10-6-4-8-19(21)16-26/h3-14H,2,15-16H2,1H3/b25-23-.
What are the key properties of ethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
ethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate has a molecular weight of 371.44 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is sourced from PubChem (CID 19833885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).