11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine

C24H28N2 — CID 54582247

IUPAC11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine
SMILESC1=Cc2ccccc2N(C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc21
InChIInChI=1S/C24H28N2/c1-3-12-23-19(8-1)14-15-20-9-2-4-13-24(20)26(23)18-21-10-7-17-25-16-6-5-11-22(21)25/h1-4,8-9,12-15,21-22H,5-7,10-11,16-18H2/t21-,22+/m0/s1
InChIKeyRTRVNRAJNZQPRH-FCHUYYIVSA-N
MW344.50 g/mol
LogP5.57
Rot. Bonds2

About 11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine

11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine (PubChem CID 54582247) has the molecular formula C24H28N2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine
PubChem CID54582247
Molecular FormulaC24H28N2
Molecular Weight344.50 g/mol
Exact Mass344.23
IUPAC Name11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine
SMILESC1=Cc2ccccc2N(C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc21
InChIInChI=1S/C24H28N2/c1-3-12-23-19(8-1)14-15-20-9-2-4-13-24(20)26(23)18-21-10-7-17-25-16-6-5-11-22(21)25/h1-4,8-9,12-15,21-22H,5-7,10-11,16-18H2/t21-,22+/m0/s1
InChIKeyRTRVNRAJNZQPRH-FCHUYYIVSA-N
XLogP5.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine?
The IUPAC name of 11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine (CID 54582247) is 11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine.
What is the SMILES notation for 11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine?
The canonical SMILES for 11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine is C1=Cc2ccccc2N(C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc21.
What is the InChIKey of 11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine?
The InChIKey is RTRVNRAJNZQPRH-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H28N2/c1-3-12-23-19(8-1)14-15-20-9-2-4-13-24(20)26(23)18-21-10-7-17-25-16-6-5-11-22(21)25/h1-4,8-9,12-15,21-22H,5-7,10-11,16-18H2/t21-,22+/m0/s1.
What are the key properties of 11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine?
11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine has a molecular weight of 344.50 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]benzo[b][1]benzazepine is sourced from PubChem (CID 54582247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).