1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine

C12H16N2 — CID 67205591

IUPAC1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine
SMILESC1=CNC2CCC3CCNC3=C2C=C1
InChIInChI=1S/C12H16N2/c1-2-7-13-11-5-4-9-6-8-14-12(9)10(11)3-1/h1-3,7,9,11,13-14H,4-6,8H2
InChIKeyLVJLPSNBYOFRCM-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.69
Rot. Bonds

About 1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine

1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine (PubChem CID 67205591) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine.

Molecular Properties

Compound Name1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine
PubChem CID67205591
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine
SMILESC1=CNC2CCC3CCNC3=C2C=C1
InChIInChI=1S/C12H16N2/c1-2-7-13-11-5-4-9-6-8-14-12(9)10(11)3-1/h1-3,7,9,11,13-14H,4-6,8H2
InChIKeyLVJLPSNBYOFRCM-UHFFFAOYSA-N
XLogP1.69
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine?
The IUPAC name of 1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine (CID 67205591) is 1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine.
What is the SMILES notation for 1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine?
The canonical SMILES for 1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine is C1=CNC2CCC3CCNC3=C2C=C1.
What is the InChIKey of 1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine?
The InChIKey is LVJLPSNBYOFRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-7-13-11-5-4-9-6-8-14-12(9)10(11)3-1/h1-3,7,9,11,13-14H,4-6,8H2.
What are the key properties of 1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine?
1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine has a molecular weight of 188.27 g/mol, XLogP of 1.69, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,5a,6-octahydropyrrolo[2,3-g][1]benzazepine is sourced from PubChem (CID 67205591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).