(5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine

C12H16N2 — CID 67470351

IUPAC(5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine
SMILESC1=NC=C2C1=CC[C@H]1CCCCN[C@H]21
InChIInChI=1S/C12H16N2/c1-2-6-14-12-9(3-1)4-5-10-7-13-8-11(10)12/h5,7-9,12,14H,1-4,6H2/t9-,12+/m1/s1
InChIKeyMISRGGAMWIKYMH-SKDRFNHKSA-N
MW188.27 g/mol
LogP2.04
Rot. Bonds

About (5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine

(5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine (PubChem CID 67470351) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine.

Molecular Properties

Compound Name(5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine
PubChem CID67470351
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine
SMILESC1=NC=C2C1=CC[C@H]1CCCCN[C@H]21
InChIInChI=1S/C12H16N2/c1-2-6-14-12-9(3-1)4-5-10-7-13-8-11(10)12/h5,7-9,12,14H,1-4,6H2/t9-,12+/m1/s1
InChIKeyMISRGGAMWIKYMH-SKDRFNHKSA-N
XLogP2.04
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine?
The IUPAC name of (5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine (CID 67470351) is (5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine.
What is the SMILES notation for (5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine?
The canonical SMILES for (5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine is C1=NC=C2C1=CC[C@H]1CCCCN[C@H]21.
What is the InChIKey of (5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine?
The InChIKey is MISRGGAMWIKYMH-SKDRFNHKSA-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/h5,7-9,12,14H,1-4,6H2/t9-,12+/m1/s1.
What are the key properties of (5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine?
(5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine has a molecular weight of 188.27 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,10bS)-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine is sourced from PubChem (CID 67470351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).