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

C13H14N2O — CID 69466527

IUPAC5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2NC2CC=CCC12
InChIInChI=1S/C13H14N2O/c16-13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15-13/h1-4,7-10,14H,5-6H2,(H,15,16)
InChIKeyBJPQWPNYVDVYFB-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.39
Rot. Bonds

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

5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69466527) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69466527
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2NC2CC=CCC12
InChIInChI=1S/C13H14N2O/c16-13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15-13/h1-4,7-10,14H,5-6H2,(H,15,16)
InChIKeyBJPQWPNYVDVYFB-UHFFFAOYSA-N
XLogP2.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one (CID 69466527) is 5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one is O=C1Nc2ccccc2NC2CC=CCC12.
What is the InChIKey of 5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is BJPQWPNYVDVYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c16-13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15-13/h1-4,7-10,14H,5-6H2,(H,15,16).
What are the key properties of 5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one?
5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 214.27 g/mol, XLogP of 2.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69466527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).