3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide

C15H13N3O — CID 154311435

IUPAC3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide
SMILESNC(=O)C=CC1=CC2=CN=c3ccccc3=CN2C1
InChIInChI=1S/C15H13N3O/c16-15(19)6-5-11-7-13-8-17-14-4-2-1-3-12(14)10-18(13)9-11/h1-8,10H,9H2,(H2,16,19)
InChIKeyMRGGOAHOCOOIMN-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.18
Rot. Bonds2

About 3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide

3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide (PubChem CID 154311435) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide
PubChem CID154311435
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide
SMILESNC(=O)C=CC1=CC2=CN=c3ccccc3=CN2C1
InChIInChI=1S/C15H13N3O/c16-15(19)6-5-11-7-13-8-17-14-4-2-1-3-12(14)10-18(13)9-11/h1-8,10H,9H2,(H2,16,19)
InChIKeyMRGGOAHOCOOIMN-UHFFFAOYSA-N
XLogP0.18
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide 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 3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide?
The IUPAC name of 3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide (CID 154311435) is 3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide.
What is the SMILES notation for 3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide?
The canonical SMILES for 3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide is NC(=O)C=CC1=CC2=CN=c3ccccc3=CN2C1.
What is the InChIKey of 3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide?
The InChIKey is MRGGOAHOCOOIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c16-15(19)6-5-11-7-13-8-17-14-4-2-1-3-12(14)10-18(13)9-11/h1-8,10H,9H2,(H2,16,19).
What are the key properties of 3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide?
3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide has a molecular weight of 251.29 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide is sourced from PubChem (CID 154311435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).