11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine

C17H20N2 — CID 162498956

IUPAC11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine
SMILESCC(C)(C)N1c2ccccc2CNc2ccccc21
InChIInChI=1S/C17H20N2/c1-17(2,3)19-15-10-6-4-8-13(15)12-18-14-9-5-7-11-16(14)19/h4-11,18H,12H2,1-3H3
InChIKeyQICMXZNVGDNDRR-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.55
Rot. Bonds

About 11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine

11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine (PubChem CID 162498956) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine
PubChem CID162498956
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine
SMILESCC(C)(C)N1c2ccccc2CNc2ccccc21
InChIInChI=1S/C17H20N2/c1-17(2,3)19-15-10-6-4-8-13(15)12-18-14-9-5-7-11-16(14)19/h4-11,18H,12H2,1-3H3
InChIKeyQICMXZNVGDNDRR-UHFFFAOYSA-N
XLogP4.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine?
The IUPAC name of 11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine (CID 162498956) is 11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine.
What is the SMILES notation for 11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine?
The canonical SMILES for 11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine is CC(C)(C)N1c2ccccc2CNc2ccccc21.
What is the InChIKey of 11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine?
The InChIKey is QICMXZNVGDNDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-17(2,3)19-15-10-6-4-8-13(15)12-18-14-9-5-7-11-16(14)19/h4-11,18H,12H2,1-3H3.
What are the key properties of 11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine?
11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine has a molecular weight of 252.36 g/mol, XLogP of 4.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-5,6-dihydrobenzo[b][1,4]benzodiazepine is sourced from PubChem (CID 162498956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).