11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one

C18H20N2O — CID 162498946

IUPAC11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C(C)(C)C)c2ccccc21
InChIInChI=1S/C18H20N2O/c1-18(2,3)20-14-10-6-5-9-13(14)17(21)19(4)15-11-7-8-12-16(15)20/h5-12H,1-4H3
InChIKeyFRSQXCZNEBGPDL-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.21
Rot. Bonds

About 11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one

11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one (PubChem CID 162498946) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one
PubChem CID162498946
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C(C)(C)C)c2ccccc21
InChIInChI=1S/C18H20N2O/c1-18(2,3)20-14-10-6-5-9-13(14)17(21)19(4)15-11-7-8-12-16(15)20/h5-12H,1-4H3
InChIKeyFRSQXCZNEBGPDL-UHFFFAOYSA-N
XLogP4.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one (CID 162498946) is 11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(C(C)(C)C)c2ccccc21.
What is the InChIKey of 11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is FRSQXCZNEBGPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-18(2,3)20-14-10-6-5-9-13(14)17(21)19(4)15-11-7-8-12-16(15)20/h5-12H,1-4H3.
What are the key properties of 11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one?
11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 280.37 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 162498946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).