3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one

C12H14N2O — CID 67634332

IUPAC3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one
SMILESO=C1NC2C=CC=CC2NC2C=CCC12
InChIInChI=1S/C12H14N2O/c15-12-8-4-3-7-9(8)13-10-5-1-2-6-11(10)14-12/h1-3,5-11,13H,4H2,(H,14,15)
InChIKeyCUZCHJAEJAEALJ-UHFFFAOYSA-N
MW202.26 g/mol
LogP0.51
Rot. Bonds

About 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one

3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one (PubChem CID 67634332) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one
PubChem CID67634332
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one
SMILESO=C1NC2C=CC=CC2NC2C=CCC12
InChIInChI=1S/C12H14N2O/c15-12-8-4-3-7-9(8)13-10-5-1-2-6-11(10)14-12/h1-3,5-11,13H,4H2,(H,14,15)
InChIKeyCUZCHJAEJAEALJ-UHFFFAOYSA-N
XLogP0.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 50.51
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 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one?
The IUPAC name of 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one (CID 67634332) is 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one?
The canonical SMILES for 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one is O=C1NC2C=CC=CC2NC2C=CCC12.
What is the InChIKey of 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one?
The InChIKey is CUZCHJAEJAEALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c15-12-8-4-3-7-9(8)13-10-5-1-2-6-11(10)14-12/h1-3,5-11,13H,4H2,(H,14,15).
What are the key properties of 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one?
3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one has a molecular weight of 202.26 g/mol, XLogP of 0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 67634332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).