3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine

C20H20N2 — CID 18422490

IUPAC3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine
SMILESc1ccc(CC2CNc3cc4ccccc4cc3CN2)cc1
InChIInChI=1S/C20H20N2/c1-2-6-15(7-3-1)10-19-14-22-20-12-17-9-5-4-8-16(17)11-18(20)13-21-19/h1-9,11-12,19,21-22H,10,13-14H2
InChIKeyZCXFQDMTVDFSCY-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.97
Rot. Bonds2

About 3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine

3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine (PubChem CID 18422490) has the molecular formula C20H20N2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine.

Molecular Properties

Compound Name3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine
PubChem CID18422490
Molecular FormulaC20H20N2
Molecular Weight288.39 g/mol
Exact Mass288.16
IUPAC Name3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine
SMILESc1ccc(CC2CNc3cc4ccccc4cc3CN2)cc1
InChIInChI=1S/C20H20N2/c1-2-6-15(7-3-1)10-19-14-22-20-12-17-9-5-4-8-16(17)11-18(20)13-21-19/h1-9,11-12,19,21-22H,10,13-14H2
InChIKeyZCXFQDMTVDFSCY-UHFFFAOYSA-N
XLogP3.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine?
The IUPAC name of 3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine (CID 18422490) is 3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine.
What is the SMILES notation for 3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine?
The canonical SMILES for 3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine is c1ccc(CC2CNc3cc4ccccc4cc3CN2)cc1.
What is the InChIKey of 3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine?
The InChIKey is ZCXFQDMTVDFSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2/c1-2-6-15(7-3-1)10-19-14-22-20-12-17-9-5-4-8-16(17)11-18(20)13-21-19/h1-9,11-12,19,21-22H,10,13-14H2.
What are the key properties of 3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine?
3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine has a molecular weight of 288.39 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine is sourced from PubChem (CID 18422490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).