5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C13H14N2O — CID 68990870

IUPAC5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1CNc1ccccc1N2
InChIInChI=1S/C13H14N2O/c16-13-7-3-6-10-9(13)8-14-11-4-1-2-5-12(11)15-10/h1-2,4-5,14-15H,3,6-8H2
InChIKeyGJBLUPHRNVKNJT-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.53
Rot. Bonds

About 5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 68990870) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID68990870
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1CNc1ccccc1N2
InChIInChI=1S/C13H14N2O/c16-13-7-3-6-10-9(13)8-14-11-4-1-2-5-12(11)15-10/h1-2,4-5,14-15H,3,6-8H2
InChIKeyGJBLUPHRNVKNJT-UHFFFAOYSA-N
XLogP2.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 68990870) is 5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1CNc1ccccc1N2.
What is the InChIKey of 5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is GJBLUPHRNVKNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c16-13-7-3-6-10-9(13)8-14-11-4-1-2-5-12(11)15-10/h1-2,4-5,14-15H,3,6-8H2.
What are the key properties of 5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 214.27 g/mol, XLogP of 2.53, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 68990870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).