5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

C23H15FN4O — CID 122582103

IUPAC5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(-c3cnco3)ncn1-2
InChIInChI=1S/C23H15FN4O/c1-3-15-8-9-19-17(10-15)21(16-6-4-5-7-18(16)24)27-14(2)23-22(26-12-28(19)23)20-11-25-13-29-20/h1,4-14H,2H3/t14-/m0/s1
InChIKeyKAAJXZZXTFAPBB-AWEZNQCLSA-N
MW382.40 g/mol
LogP4.56
Rot. Bonds2

About 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (PubChem CID 122582103) has the molecular formula C23H15FN4O and a molecular weight of 382.40 g/mol. Its IUPAC name is 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
PubChem CID122582103
Molecular FormulaC23H15FN4O
Molecular Weight382.40 g/mol
Exact Mass382.12
IUPAC Name5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(-c3cnco3)ncn1-2
InChIInChI=1S/C23H15FN4O/c1-3-15-8-9-19-17(10-15)21(16-6-4-5-7-18(16)24)27-14(2)23-22(26-12-28(19)23)20-11-25-13-29-20/h1,4-14H,2H3/t14-/m0/s1
InChIKeyKAAJXZZXTFAPBB-AWEZNQCLSA-N
XLogP4.56
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole 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 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The IUPAC name of 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (CID 122582103) is 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.
What is the SMILES notation for 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The canonical SMILES for 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(-c3cnco3)ncn1-2.
What is the InChIKey of 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The InChIKey is KAAJXZZXTFAPBB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H15FN4O/c1-3-15-8-9-19-17(10-15)21(16-6-4-5-7-18(16)24)27-14(2)23-22(26-12-28(19)23)20-11-25-13-29-20/h1,4-14H,2H3/t14-/m0/s1.
What are the key properties of 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole has a molecular weight of 382.40 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is sourced from PubChem (CID 122582103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).