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

C12H14N2O — CID 57158384

IUPAC1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESO=C1C2CC=CCC2=NCC2C=CCN12
InChIInChI=1S/C12H14N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-4,9-10H,5-8H2
InChIKeyKJCIEGRZFNBVHD-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.17
Rot. Bonds

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

1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 57158384) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID57158384
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESO=C1C2CC=CCC2=NCC2C=CCN12
InChIInChI=1S/C12H14N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-4,9-10H,5-8H2
InChIKeyKJCIEGRZFNBVHD-UHFFFAOYSA-N
XLogP1.17
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,5,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 66877326
3,4a,5,8-tetrahydro-2H-quinazolin-4-one
CID 91552902
(9aR)-3,6,9,9a-tetrahydroquinolizin-4-one
CID 122205839
(3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one
CID 122205838
(3R,9aS)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one
CID 101404538
(3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one
CID 10375801
(5R)-6-hydroxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 142314329
3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline
CID 57290287
(9aR)-7-phenyl-3,6,9,9a-tetrahydroquinolizin-4-one
CID 122205849
2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23965140
5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 23574486
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173

Frequently Asked Questions

What is the IUPAC name of 1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 57158384) is 1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is O=C1C2CC=CCC2=NCC2C=CCN12.
What is the InChIKey of 1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is KJCIEGRZFNBVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-4,9-10H,5-8H2.
What are the key properties of 1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 202.26 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 57158384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).