5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine

C18H20N2 — CID 66394316

IUPAC5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESc1ccc2c(c1)CC2CN1CCCNc2ccccc21
InChIInChI=1S/C18H20N2/c1-2-7-16-14(6-1)12-15(16)13-20-11-5-10-19-17-8-3-4-9-18(17)20/h1-4,6-9,15,19H,5,10-13H2
InChIKeyCPMFGKMWJHMMKL-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.65
Rot. Bonds2

About 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine

5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 66394316) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID66394316
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESc1ccc2c(c1)CC2CN1CCCNc2ccccc21
InChIInChI=1S/C18H20N2/c1-2-7-16-14(6-1)12-15(16)13-20-11-5-10-19-17-8-3-4-9-18(17)20/h1-4,6-9,15,19H,5,10-13H2
InChIKeyCPMFGKMWJHMMKL-UHFFFAOYSA-N
XLogP3.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine with MolForge

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Related Compounds

4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2,3-dihydro-1H-quinoxaline
CID 79227718
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrrolidin-2-imine
CID 66409750
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-imine
CID 66409968
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,4-dihydro-2H-quinolin-7-amine
CID 66419132
5-(imidazo[1,2-a]pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311351
2-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)butan-2-ol
CID 114496625
5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 64851622
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine
CID 66417575
3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol
CID 114496626
5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile
CID 115311358
3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide
CID 64852380
5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311446

Frequently Asked Questions

What is the IUPAC name of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 66394316) is 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine is c1ccc2c(c1)CC2CN1CCCNc2ccccc21.
What is the InChIKey of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is CPMFGKMWJHMMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-2-7-16-14(6-1)12-15(16)13-20-11-5-10-19-17-8-3-4-9-18(17)20/h1-4,6-9,15,19H,5,10-13H2.
What are the key properties of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 264.37 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 66394316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).