1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one

C15H16N2O — CID 18740850

IUPAC1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
SMILESCc1cc2n(c1C)-c1ccccc1C(=O)N(C)C2
InChIInChI=1S/C15H16N2O/c1-10-8-12-9-16(3)15(18)13-6-4-5-7-14(13)17(12)11(10)2/h4-8H,9H2,1-3H3
InChIKeyJRLSJKBXAOZWGS-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.68
Rot. Bonds

About 1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one

1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one (PubChem CID 18740850) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
PubChem CID18740850
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
SMILESCc1cc2n(c1C)-c1ccccc1C(=O)N(C)C2
InChIInChI=1S/C15H16N2O/c1-10-8-12-9-16(3)15(18)13-6-4-5-7-14(13)17(12)11(10)2/h4-8H,9H2,1-3H3
InChIKeyJRLSJKBXAOZWGS-UHFFFAOYSA-N
XLogP2.68
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one?
The IUPAC name of 1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one (CID 18740850) is 1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one is Cc1cc2n(c1C)-c1ccccc1C(=O)N(C)C2.
What is the InChIKey of 1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one?
The InChIKey is JRLSJKBXAOZWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-10-8-12-9-16(3)15(18)13-6-4-5-7-14(13)17(12)11(10)2/h4-8H,9H2,1-3H3.
What are the key properties of 1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one?
1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one has a molecular weight of 240.31 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 18740850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).