4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine

C14H19N — CID 22397643

IUPAC4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine
SMILESC1=CC2CCNC3CC=CCC3C2C=C1
InChIInChI=1S/C14H19N/c1-2-6-12-11(5-1)9-10-15-14-8-4-3-7-13(12)14/h1-6,11-15H,7-10H2
InChIKeyIUUWVSZQLOAOMP-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.67
Rot. Bonds

About 4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine

4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine (PubChem CID 22397643) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine.

Molecular Properties

Compound Name4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine
PubChem CID22397643
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine
SMILESC1=CC2CCNC3CC=CCC3C2C=C1
InChIInChI=1S/C14H19N/c1-2-6-12-11(5-1)9-10-15-14-8-4-3-7-13(12)14/h1-6,11-15H,7-10H2
InChIKeyIUUWVSZQLOAOMP-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine?
The IUPAC name of 4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine (CID 22397643) is 4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine.
What is the SMILES notation for 4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine?
The canonical SMILES for 4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine is C1=CC2CCNC3CC=CCC3C2C=C1.
What is the InChIKey of 4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine?
The InChIKey is IUUWVSZQLOAOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-2-6-12-11(5-1)9-10-15-14-8-4-3-7-13(12)14/h1-6,11-15H,7-10H2.
What are the key properties of 4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine?
4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine has a molecular weight of 201.31 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine is sourced from PubChem (CID 22397643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).