1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine

C12H16N2 — CID 123751170

IUPAC1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine
SMILESC1=CC2CCCCNC2c2c[nH]cc21
InChIInChI=1S/C12H16N2/c1-2-6-14-12-9(3-1)4-5-10-7-13-8-11(10)12/h4-5,7-9,12-14H,1-3,6H2
InChIKeyQUYUIMUEHRTCJR-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.47
Rot. Bonds

About 1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine

1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine (PubChem CID 123751170) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine.

Molecular Properties

Compound Name1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine
PubChem CID123751170
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine
SMILESC1=CC2CCCCNC2c2c[nH]cc21
InChIInChI=1S/C12H16N2/c1-2-6-14-12-9(3-1)4-5-10-7-13-8-11(10)12/h4-5,7-9,12-14H,1-3,6H2
InChIKeyQUYUIMUEHRTCJR-UHFFFAOYSA-N
XLogP2.47
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(2S)-piperidin-2-yl]-1H-pyrrol-3-amine
CID 130642125
1,2,3,4,4a,8a-hexahydropyrano[3,4-b]pyridin-8-one
CID 72746062
1,2,3,4,5,6,6a,10a-octahydro-1-benzazocine
CID 19879771
4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene
CID 101271847
2-[2-(2-methoxyethoxy)phenyl]piperidine
CID 104662497
(4-cyclohexyl-1H-pyrrol-3-yl)methanamine
CID 82503613
2-(2,4,5-trimethoxyphenyl)azepane
CID 62543409
2-(2H-oxet-2-yl)piperidine
CID 150407641
2-[difluoro(1H-pyrrol-3-yl)methyl]piperidine
CID 116839188
(2S)-2-(trifluoromethyl)azepane
CID 52810921
2-(trifluoromethyl)piperidine;hydrochloride
CID 66570552
2,4-dihydroxy-5-piperidin-2-ylbenzoic acid
CID 117346375

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine?
The IUPAC name of 1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine (CID 123751170) is 1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine.
What is the SMILES notation for 1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine?
The canonical SMILES for 1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine is C1=CC2CCCCNC2c2c[nH]cc21.
What is the InChIKey of 1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine?
The InChIKey is QUYUIMUEHRTCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-6-14-12-9(3-1)4-5-10-7-13-8-11(10)12/h4-5,7-9,12-14H,1-3,6H2.
What are the key properties of 1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine?
1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine has a molecular weight of 188.27 g/mol, XLogP of 2.47, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,5a,9,10b-octahydropyrrolo[3,4-i][1]benzazepine is sourced from PubChem (CID 123751170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).