2,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine

C14H19N — CID 22397610

IUPAC2,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine
SMILESC1=CC2CCNC3C=CCCC3C2C=C1
InChIInChI=1S/C14H19N/c1-2-6-12-11(5-1)9-10-15-14-8-4-3-7-13(12)14/h1-2,4-6,8,11-15H,3,7,9-10H2
InChIKeySJUHLYZYCMIKMD-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.67
Rot. Bonds

About 2,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine

2,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine (PubChem CID 22397610) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 2,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine.

Molecular Properties

Compound Name2,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine
PubChem CID22397610
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name2,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine
SMILESC1=CC2CCNC3C=CCCC3C2C=C1
InChIInChI=1S/C14H19N/c1-2-6-12-11(5-1)9-10-15-14-8-4-3-7-13(12)14/h1-2,4-6,8,11-15H,3,7,9-10H2
InChIKeySJUHLYZYCMIKMD-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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Related Compounds

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CID 67192496
trans-Octahydrobenzo(f)quinoline
CID 129670051
2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane
CID 174019882
1,2,3,4,4a,8,9,10,10a,10b-Decahydrobenzo[f]quinoline
CID 19045822
4a,5,6,8,9,10,10a,10b-Octahydrophenanthridine
CID 19093627
5-Azatricyclo[9.4.0.02,7]pentadeca-8,12,14-triene
CID 19787957
1,2,3,4,5,6,6a,10a-Octahydro-1-benzazocine
CID 19879771
(10Z)-8-azatricyclo[10.4.0.02,7]hexadeca-3,5,10,13,15-pentaene
CID 22397616
4,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine
CID 22397643
1,2,4a,5,5a,6,10a,10b-Octahydrocyclohepta[b]indole
CID 22490752
6-Cyclohept-4-en-1-yl-1,2,3,6-tetrahydropyridine
CID 23223757
2,3,4,4a,5,6,7,7a,11a,11b-decahydro-1H-benzo[a][3]benzazepine
CID 53750313

Frequently Asked Questions

What is the IUPAC name of 2,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine?
The IUPAC name of 2,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine (CID 22397610) is 2,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine.
What is the SMILES notation for 2,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine?
The canonical SMILES for 2,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine is C1=CC2CCNC3C=CCCC3C2C=C1.
What is the InChIKey of 2,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine?
The InChIKey is SJUHLYZYCMIKMD-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/h1-2,4-6,8,11-15H,3,7,9-10H2.
What are the key properties of 2,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine?
2,4a,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 2,4a,5,6,7,7a,11a,11b-octahydro-1H-benzo[d][1]benzazepine is sourced from PubChem (CID 22397610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).