1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C12H16N2O — CID 68727532

IUPAC1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESO=C1C2CC=CCC2NCC2C=CCN12
InChIInChI=1S/C12H16N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-4,9-11,13H,5-8H2
InChIKeyQATGXCDGJSTQPR-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.69
Rot. Bonds

About 1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 68727532) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID68727532
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESO=C1C2CC=CCC2NCC2C=CCN12
InChIInChI=1S/C12H16N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-4,9-11,13H,5-8H2
InChIKeyQATGXCDGJSTQPR-UHFFFAOYSA-N
XLogP0.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.69
H-Bond Donors ≤ 51
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 1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 68727532) is 1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is O=C1C2CC=CCC2NCC2C=CCN12.
What is the InChIKey of 1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is QATGXCDGJSTQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-4,9-11,13H,5-8H2.
What are the key properties of 1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 204.27 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4a,5,6,6a,9,11a-octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 68727532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).