3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine

C15H18N2 — CID 4205291

IUPAC3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine
SMILESc1ccc(C2=NN=C3CCCCC3CC2)cc1
InChIInChI=1S/C15H18N2/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-17-15/h1-3,6-7,13H,4-5,8-11H2
InChIKeyHVOAGICUTRDASX-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.82
Rot. Bonds1

About 3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine

3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine (PubChem CID 4205291) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine.

Molecular Properties

Compound Name3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine
PubChem CID4205291
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine
SMILESc1ccc(C2=NN=C3CCCCC3CC2)cc1
InChIInChI=1S/C15H18N2/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-17-15/h1-3,6-7,13H,4-5,8-11H2
InChIKeyHVOAGICUTRDASX-UHFFFAOYSA-N
XLogP3.82
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine?
The IUPAC name of 3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine (CID 4205291) is 3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine.
What is the SMILES notation for 3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine?
The canonical SMILES for 3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine is c1ccc(C2=NN=C3CCCCC3CC2)cc1.
What is the InChIKey of 3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine?
The InChIKey is HVOAGICUTRDASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-17-15/h1-3,6-7,13H,4-5,8-11H2.
What are the key properties of 3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine?
3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine has a molecular weight of 226.32 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine is sourced from PubChem (CID 4205291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).