2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine

C18H19ClN2 — CID 28645

IUPAC2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine
SMILESCN1CCN2CCc3ccccc3C2c2cc(Cl)ccc21
InChIInChI=1S/C18H19ClN2/c1-20-10-11-21-9-8-13-4-2-3-5-15(13)18(21)16-12-14(19)6-7-17(16)20/h2-7,12,18H,8-11H2,1H3
InChIKeyVJIOOEKUNBUDGM-UHFFFAOYSA-N
MW298.82 g/mol
LogP3.74
Rot. Bonds

About 2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine

2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine (PubChem CID 28645) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine.

Molecular Properties

Compound Name2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine
PubChem CID28645
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine
SMILESCN1CCN2CCc3ccccc3C2c2cc(Cl)ccc21
InChIInChI=1S/C18H19ClN2/c1-20-10-11-21-9-8-13-4-2-3-5-15(13)18(21)16-12-14(19)6-7-17(16)20/h2-7,12,18H,8-11H2,1H3
InChIKeyVJIOOEKUNBUDGM-UHFFFAOYSA-N
XLogP3.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine?
The IUPAC name of 2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine (CID 28645) is 2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine.
What is the SMILES notation for 2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine?
The canonical SMILES for 2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine is CN1CCN2CCc3ccccc3C2c2cc(Cl)ccc21.
What is the InChIKey of 2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine?
The InChIKey is VJIOOEKUNBUDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2/c1-20-10-11-21-9-8-13-4-2-3-5-15(13)18(21)16-12-14(19)6-7-17(16)20/h2-7,12,18H,8-11H2,1H3.
What are the key properties of 2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine?
2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine has a molecular weight of 298.82 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine is sourced from PubChem (CID 28645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).