(6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C15H18N2O — CID 54764240

IUPAC(6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCC/C=C1\C[C@H]2CNc3ccccc3C(=O)N2C1
InChIInChI=1S/C15H18N2O/c1-2-5-11-8-12-9-16-14-7-4-3-6-13(14)15(18)17(12)10-11/h3-7,12,16H,2,8-10H2,1H3/b11-5+/t12-/m0/s1
InChIKeyMGYWULAVXWGTIC-JVOXIWMLSA-N
MW242.32 g/mol
LogP2.66
Rot. Bonds1

About (6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 54764240) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is (6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID54764240
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name(6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCC/C=C1\C[C@H]2CNc3ccccc3C(=O)N2C1
InChIInChI=1S/C15H18N2O/c1-2-5-11-8-12-9-16-14-7-4-3-6-13(14)15(18)17(12)10-11/h3-7,12,16H,2,8-10H2,1H3/b11-5+/t12-/m0/s1
InChIKeyMGYWULAVXWGTIC-JVOXIWMLSA-N
XLogP2.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[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

Frequently Asked Questions

What is the IUPAC name of (6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 54764240) is (6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is CC/C=C1\C[C@H]2CNc3ccccc3C(=O)N2C1.
What is the InChIKey of (6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is MGYWULAVXWGTIC-JVOXIWMLSA-N. The full InChI is InChI=1S/C15H18N2O/c1-2-5-11-8-12-9-16-14-7-4-3-6-13(14)15(18)17(12)10-11/h3-7,12,16H,2,8-10H2,1H3/b11-5+/t12-/m0/s1.
What are the key properties of (6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 242.32 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 54764240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).