2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine

C17H17ClN2 — CID 29379

IUPAC2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C1c3ccccc3CCN1CCN2
InChIInChI=1S/C17H17ClN2/c18-13-5-6-16-15(11-13)17-14-4-2-1-3-12(14)7-9-20(17)10-8-19-16/h1-6,11,17,19H,7-10H2
InChIKeyQEJZOIHNIMSMLV-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.71
Rot. Bonds

About 2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine

2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine (PubChem CID 29379) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine.

Molecular Properties

Compound Name2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine
PubChem CID29379
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C1c3ccccc3CCN1CCN2
InChIInChI=1S/C17H17ClN2/c18-13-5-6-16-15(11-13)17-14-4-2-1-3-12(14)7-9-20(17)10-8-19-16/h1-6,11,17,19H,7-10H2
InChIKeyQEJZOIHNIMSMLV-UHFFFAOYSA-N
XLogP3.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine?
The IUPAC name of 2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine (CID 29379) is 2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine.
What is the SMILES notation for 2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine?
The canonical SMILES for 2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine is Clc1ccc2c(c1)C1c3ccccc3CCN1CCN2.
What is the InChIKey of 2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine?
The InChIKey is QEJZOIHNIMSMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c18-13-5-6-16-15(11-13)17-14-4-2-1-3-12(14)7-9-20(17)10-8-19-16/h1-6,11,17,19H,7-10H2.
What are the key properties of 2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine?
2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine has a molecular weight of 284.79 g/mol, XLogP of 3.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine is sourced from PubChem (CID 29379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).