3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene

C27H26N2 — CID 174271314

IUPAC3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene
SMILESC1=NCC=Nc2ccccc21.c1ccc2c(c1)CCc1c-2ccc2c1CCCC2
InChIInChI=1S/C18H18.C9H8N2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-9-8(3-1)7-10-5-6-11-9/h1,3,5,7,10,12H,2,4,6,8-9,11H2;1-4,6-7H,5H2
InChIKeyRHESSRURVJCEIR-UHFFFAOYSA-N
MW378.52 g/mol
LogP6.15
Rot. Bonds

About 3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene

3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene (PubChem CID 174271314) has the molecular formula C27H26N2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene.

Molecular Properties

Compound Name3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene
PubChem CID174271314
Molecular FormulaC27H26N2
Molecular Weight378.52 g/mol
Exact Mass378.21
IUPAC Name3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene
SMILESC1=NCC=Nc2ccccc21.c1ccc2c(c1)CCc1c-2ccc2c1CCCC2
InChIInChI=1S/C18H18.C9H8N2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-9-8(3-1)7-10-5-6-11-9/h1,3,5,7,10,12H,2,4,6,8-9,11H2;1-4,6-7H,5H2
InChIKeyRHESSRURVJCEIR-UHFFFAOYSA-N
XLogP6.15
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6-dimethyl-1H-cyclopenta[d]pyrazole;1,2,3,4,5,6-hexahydrochrysene
CID 175234898
3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821
2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene
CID 174461966
2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine
CID 174535292
1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene
CID 174829865
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene
CID 27811
9,10-dihydrophenanthrene;methane
CID 174728506
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
cyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine
CID 175305298
2,3,4,6-tetrahydro-1H-chrysen-5-one
CID 174299531
2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone
CID 174376523
3,6-bis(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine
CID 146453462

Frequently Asked Questions

What is the IUPAC name of 3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene?
The IUPAC name of 3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene (CID 174271314) is 3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene.
What is the SMILES notation for 3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene?
The canonical SMILES for 3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene is C1=NCC=Nc2ccccc21.c1ccc2c(c1)CCc1c-2ccc2c1CCCC2.
What is the InChIKey of 3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene?
The InChIKey is RHESSRURVJCEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18.C9H8N2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-9-8(3-1)7-10-5-6-11-9/h1,3,5,7,10,12H,2,4,6,8-9,11H2;1-4,6-7H,5H2.
What are the key properties of 3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene?
3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene has a molecular weight of 378.52 g/mol, XLogP of 6.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene is sourced from PubChem (CID 174271314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).