(10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine

C13H17ClN2 — CID 67470975

IUPAC(10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine
SMILESCC1C(Cl)=C2C=NC=C2[C@H]2NCCCCC12
InChIInChI=1S/C13H17ClN2/c1-8-9-4-2-3-5-16-13(9)11-7-15-6-10(11)12(8)14/h6-9,13,16H,2-5H2,1H3/t8?,9?,13-/m0/s1
InChIKeyYJXFPNTUMKIDJK-RPTIHFLNSA-N
MW236.75 g/mol
LogP2.86
Rot. Bonds

About (10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine

(10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine (PubChem CID 67470975) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is (10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine.

Molecular Properties

Compound Name(10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine
PubChem CID67470975
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name(10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine
SMILESCC1C(Cl)=C2C=NC=C2[C@H]2NCCCCC12
InChIInChI=1S/C13H17ClN2/c1-8-9-4-2-3-5-16-13(9)11-7-15-6-10(11)12(8)14/h6-9,13,16H,2-5H2,1H3/t8?,9?,13-/m0/s1
InChIKeyYJXFPNTUMKIDJK-RPTIHFLNSA-N
XLogP2.86
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine?
The IUPAC name of (10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine (CID 67470975) is (10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine.
What is the SMILES notation for (10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine?
The canonical SMILES for (10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine is CC1C(Cl)=C2C=NC=C2[C@H]2NCCCCC12.
What is the InChIKey of (10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine?
The InChIKey is YJXFPNTUMKIDJK-RPTIHFLNSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-8-9-4-2-3-5-16-13(9)11-7-15-6-10(11)12(8)14/h6-9,13,16H,2-5H2,1H3/t8?,9?,13-/m0/s1.
What are the key properties of (10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine?
(10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine has a molecular weight of 236.75 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-7-chloro-6-methyl-1,2,3,4,5,5a,6,10b-octahydropyrrolo[3,4-i][1]benzazepine is sourced from PubChem (CID 67470975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).