5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

C15H13N3O — CID 19851551

IUPAC5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCC#Cc1ncn2c1CN(C)C(=O)c1ccccc1-2
InChIInChI=1S/C15H13N3O/c1-3-6-12-14-9-17(2)15(19)11-7-4-5-8-13(11)18(14)10-16-12/h4-5,7-8,10H,9H2,1-2H3
InChIKeyKUWLYYUCJPOHEX-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.83
Rot. Bonds

About 5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 19851551) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID19851551
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCC#Cc1ncn2c1CN(C)C(=O)c1ccccc1-2
InChIInChI=1S/C15H13N3O/c1-3-6-12-14-9-17(2)15(19)11-7-4-5-8-13(11)18(14)10-16-12/h4-5,7-8,10H,9H2,1-2H3
InChIKeyKUWLYYUCJPOHEX-UHFFFAOYSA-N
XLogP1.83
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (CID 19851551) is 5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is CC#Cc1ncn2c1CN(C)C(=O)c1ccccc1-2.
What is the InChIKey of 5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is KUWLYYUCJPOHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-3-6-12-14-9-17(2)15(19)11-7-4-5-8-13(11)18(14)10-16-12/h4-5,7-8,10H,9H2,1-2H3.
What are the key properties of 5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 251.29 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 19851551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).