6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C15H16N2O — CID 657419

IUPAC6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC1=Nc2ccccc2NC2=C1C(=O)CCC2
InChIInChI=1S/C15H16N2O/c1-2-10-15-13(8-5-9-14(15)18)17-12-7-4-3-6-11(12)16-10/h3-4,6-7,17H,2,5,8-9H2,1H3
InChIKeyCWQJOBFAFVJZIG-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.60
Rot. Bonds1

About 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 657419) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID657419
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC1=Nc2ccccc2NC2=C1C(=O)CCC2
InChIInChI=1S/C15H16N2O/c1-2-10-15-13(8-5-9-14(15)18)17-12-7-4-3-6-11(12)16-10/h3-4,6-7,17H,2,5,8-9H2,1H3
InChIKeyCWQJOBFAFVJZIG-UHFFFAOYSA-N
XLogP3.60
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 657419) is 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCC1=Nc2ccccc2NC2=C1C(=O)CCC2.
What is the InChIKey of 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is CWQJOBFAFVJZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-2-10-15-13(8-5-9-14(15)18)17-12-7-4-3-6-11(12)16-10/h3-4,6-7,17H,2,5,8-9H2,1H3.
What are the key properties of 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 240.31 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 657419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).