1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine

C12H16N2 — CID 66819083

IUPAC1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine
SMILESc1ccc2c(c1)CNCC1CNCC21
InChIInChI=1S/C12H16N2/c1-2-4-11-9(3-1)5-13-6-10-7-14-8-12(10)11/h1-4,10,12-14H,5-8H2
InChIKeyXRWFEKHBWNZQRQ-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.09
Rot. Bonds

About 1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine

1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine (PubChem CID 66819083) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine
PubChem CID66819083
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine
SMILESc1ccc2c(c1)CNCC1CNCC21
InChIInChI=1S/C12H16N2/c1-2-4-11-9(3-1)5-13-6-10-7-14-8-12(10)11/h1-4,10,12-14H,5-8H2
InChIKeyXRWFEKHBWNZQRQ-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine?
The IUPAC name of 1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine (CID 66819083) is 1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine.
What is the SMILES notation for 1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine?
The canonical SMILES for 1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine is c1ccc2c(c1)CNCC1CNCC21.
What is the InChIKey of 1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine?
The InChIKey is XRWFEKHBWNZQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-4-11-9(3-1)5-13-6-10-7-14-8-12(10)11/h1-4,10,12-14H,5-8H2.
What are the key properties of 1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine?
1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine has a molecular weight of 188.27 g/mol, XLogP of 1.09, 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,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine is sourced from PubChem (CID 66819083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).