1,2,3,3a-tetrahydropyrrolo[2,3-g][1]benzazepine

C12H12N2 — CID 66694474

IUPAC1,2,3,3a-tetrahydropyrrolo[2,3-g][1]benzazepine
SMILESC1=CN=C2C=CC3CCNC3=C2C=C1
InChIInChI=1S/C12H12N2/c1-2-7-13-11-5-4-9-6-8-14-12(9)10(11)3-1/h1-5,7,9,14H,6,8H2
InChIKeyVOKHNQLNPTWRPI-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.94
Rot. Bonds

About 1,2,3,3a-tetrahydropyrrolo[2,3-g][1]benzazepine

1,2,3,3a-tetrahydropyrrolo[2,3-g][1]benzazepine (PubChem CID 66694474) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1,2,3,3a-tetrahydropyrrolo[2,3-g][1]benzazepine.

Molecular Properties

Compound Name1,2,3,3a-tetrahydropyrrolo[2,3-g][1]benzazepine
PubChem CID66694474
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name1,2,3,3a-tetrahydropyrrolo[2,3-g][1]benzazepine
SMILESC1=CN=C2C=CC3CCNC3=C2C=C1
InChIInChI=1S/C12H12N2/c1-2-7-13-11-5-4-9-6-8-14-12(9)10(11)3-1/h1-5,7,9,14H,6,8H2
InChIKeyVOKHNQLNPTWRPI-UHFFFAOYSA-N
XLogP1.94
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,2,3,3a-tetrahydropyrrolo[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-tetrahydropyrrolo[2,3-g][1]benzazepine?
The IUPAC name of 1,2,3,3a-tetrahydropyrrolo[2,3-g][1]benzazepine (CID 66694474) is 1,2,3,3a-tetrahydropyrrolo[2,3-g][1]benzazepine.
What is the SMILES notation for 1,2,3,3a-tetrahydropyrrolo[2,3-g][1]benzazepine?
The canonical SMILES for 1,2,3,3a-tetrahydropyrrolo[2,3-g][1]benzazepine is C1=CN=C2C=CC3CCNC3=C2C=C1.
What is the InChIKey of 1,2,3,3a-tetrahydropyrrolo[2,3-g][1]benzazepine?
The InChIKey is VOKHNQLNPTWRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-2-7-13-11-5-4-9-6-8-14-12(9)10(11)3-1/h1-5,7,9,14H,6,8H2.
What are the key properties of 1,2,3,3a-tetrahydropyrrolo[2,3-g][1]benzazepine?
1,2,3,3a-tetrahydropyrrolo[2,3-g][1]benzazepine has a molecular weight of 184.24 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a-tetrahydropyrrolo[2,3-g][1]benzazepine is sourced from PubChem (CID 66694474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).