tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C24H28N2O2 — CID 126690557

IUPACtert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC(N2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C24H28N2O2/c1-24(2,3)28-23(27)25-16-8-11-20(17-25)26-21-12-6-4-9-18(21)14-15-19-10-5-7-13-22(19)26/h4-13,20H,14-17H2,1-3H3
InChIKeyJRUXBKAWYRTHEP-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.10
Rot. Bonds1

About tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 126690557) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID126690557
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Nametert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC(N2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C24H28N2O2/c1-24(2,3)28-23(27)25-16-8-11-20(17-25)26-21-12-6-4-9-18(21)14-15-19-10-5-7-13-22(19)26/h4-13,20H,14-17H2,1-3H3
InChIKeyJRUXBKAWYRTHEP-UHFFFAOYSA-N
XLogP5.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 126690557) is tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC(N2c3ccccc3CCc3ccccc32)C1.
What is the InChIKey of tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JRUXBKAWYRTHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-24(2,3)28-23(27)25-16-8-11-20(17-25)26-21-12-6-4-9-18(21)14-15-19-10-5-7-13-22(19)26/h4-13,20H,14-17H2,1-3H3.
What are the key properties of tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 126690557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).