(10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine

C14H21ClN2 — CID 87411678

IUPAC(10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine
SMILESCC1CCCC2C(C)C=C3CN(Cl)C=C3[C@H]2N1
InChIInChI=1S/C14H21ClN2/c1-9-6-11-7-17(15)8-13(11)14-12(9)5-3-4-10(2)16-14/h6,8-10,12,14,16H,3-5,7H2,1-2H3/t9?,10?,12?,14-/m0/s1
InChIKeyNFVNVYITYNXTQC-FGFFJQAFSA-N
MW252.79 g/mol
LogP3.06
Rot. Bonds

About (10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine

(10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine (PubChem CID 87411678) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is (10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine.

Molecular Properties

Compound Name(10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine
PubChem CID87411678
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name(10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine
SMILESCC1CCCC2C(C)C=C3CN(Cl)C=C3[C@H]2N1
InChIInChI=1S/C14H21ClN2/c1-9-6-11-7-17(15)8-13(11)14-12(9)5-3-4-10(2)16-14/h6,8-10,12,14,16H,3-5,7H2,1-2H3/t9?,10?,12?,14-/m0/s1
InChIKeyNFVNVYITYNXTQC-FGFFJQAFSA-N
XLogP3.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze (10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][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 (10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine?
The IUPAC name of (10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine (CID 87411678) is (10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine.
What is the SMILES notation for (10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine?
The canonical SMILES for (10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine is CC1CCCC2C(C)C=C3CN(Cl)C=C3[C@H]2N1.
What is the InChIKey of (10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine?
The InChIKey is NFVNVYITYNXTQC-FGFFJQAFSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-9-6-11-7-17(15)8-13(11)14-12(9)5-3-4-10(2)16-14/h6,8-10,12,14,16H,3-5,7H2,1-2H3/t9?,10?,12?,14-/m0/s1.
What are the key properties of (10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine?
(10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine has a molecular weight of 252.79 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-9-chloro-2,6-dimethyl-2,3,4,5,5a,6,8,10b-octahydro-1H-pyrrolo[3,4-i][1]benzazepine is sourced from PubChem (CID 87411678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).