(4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

About (4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

(4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (PubChem CID 130439911) has the molecular formula C24H23FN4OS and a molecular weight of 434.54 g/mol. Its IUPAC name is (4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name	(4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
PubChem CID	130439911
Molecular Formula	C24H23FN4OS
Molecular Weight	434.54 g/mol
Exact Mass	434.16
IUPAC Name	(4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
SMILES	C[C@H]1N=C(c2ccccc2F)c2cc(C#CS(C)(C)C)ccc2-n2cnc(C(N)=O)c21
InChI	InChI=1S/C24H23FN4OS/c1-15-23-22(24(26)30)27-14-29(23)20-10-9-16(11-12-31(2,3)4)13-18(20)21(28-15)17-7-5-6-8-19(17)25/h5-10,13-15H,1-4H3,(H2,26,30)/t15-/m1/s1
InChIKey	PXLXWJLWTACILR-OAHLLOKOSA-N
XLogP	4.03
TPSA	73.27 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?

The IUPAC name of (4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (CID 130439911) is (4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.

What is the SMILES notation for (4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?

The canonical SMILES for (4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is C[C@H]1N=C(c2ccccc2F)c2cc(C#CS(C)(C)C)ccc2-n2cnc(C(N)=O)c21.

What is the InChIKey of (4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?

The InChIKey is PXLXWJLWTACILR-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23FN4OS/c1-15-23-22(24(26)30)27-14-29(23)20-10-9-16(11-12-31(2,3)4)13-18(20)21(28-15)17-7-5-6-8-19(17)25/h5-10,13-15H,1-4H3,(H2,26,30)/t15-/m1/s1.

What are the key properties of (4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?

(4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 130439911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).