6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine

C14H15N — CID 57282707

IUPAC6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine
SMILESC1=CC2=CCC3CC=CCC3=NC2C=C1
InChIInChI=1S/C14H15N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-5,7,9,12-13H,6,8,10H2
InChIKeyAOLQFXKLLBWFFH-UHFFFAOYSA-N
MW197.28 g/mol
LogP3.22
Rot. Bonds

About 6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine

6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine (PubChem CID 57282707) has the molecular formula C14H15N and a molecular weight of 197.28 g/mol. Its IUPAC name is 6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine.

Molecular Properties

Compound Name6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine
PubChem CID57282707
Molecular FormulaC14H15N
Molecular Weight197.28 g/mol
Exact Mass197.12
IUPAC Name6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine
SMILESC1=CC2=CCC3CC=CCC3=NC2C=C1
InChIInChI=1S/C14H15N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-5,7,9,12-13H,6,8,10H2
InChIKeyAOLQFXKLLBWFFH-UHFFFAOYSA-N
XLogP3.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4aS,8aS)-3,4,4a,8a-tetrahydroquinoline
CID 53824787
8-Azatricyclo[10.4.0.02,7]hexadeca-3,5,8,11,13,15-hexaene
CID 54068551
3,4,4a,8a-Tetrahydroquinoline
CID 54092524
4,5,5a,9a-tetrahydro-3H-1-benzazepine
CID 54378898
1,2,9a,10a-Tetrahydroacridine
CID 54486130
(8aS)-3,4,4a,8a-tetrahydroquinoline
CID 56628707
(8aR)-3,4,4a,8a-tetrahydroquinoline
CID 57135717
4,10a-dihydro-1H-benzo[c][1]benzazepine
CID 57190730
2-methyl-3a,7a-dihydro-3H-indole
CID 58683043
7-cyclohexyl-2H-azepine
CID 69835043
2,4a,5,6-Tetrahydroquinoline
CID 70148575
4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine
CID 90043014

Frequently Asked Questions

What is the IUPAC name of 6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine?
The IUPAC name of 6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine (CID 57282707) is 6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine.
What is the SMILES notation for 6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine?
The canonical SMILES for 6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine is C1=CC2=CCC3CC=CCC3=NC2C=C1.
What is the InChIKey of 6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine?
The InChIKey is AOLQFXKLLBWFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-5,7,9,12-13H,6,8,10H2.
What are the key properties of 6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine?
6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine has a molecular weight of 197.28 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,7,10,11a-tetrahydro-6H-benzo[b][1]benzazepine is sourced from PubChem (CID 57282707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).