(4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C18H14FIN4 — CID 14851913

IUPAC(4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(I)cc1C(c1ccccc1F)=N[C@H]2C
InChIInChI=1S/C18H14FIN4/c1-10-18-23-22-11(2)24(18)16-8-7-12(20)9-14(16)17(21-10)13-5-3-4-6-15(13)19/h3-10H,1-2H3/t10-/m0/s1
InChIKeyQPNMONMNZGWQMQ-JTQLQIEISA-N
MW432.24 g/mol
LogP4.23
Rot. Bonds1

About (4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

(4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 14851913) has the molecular formula C18H14FIN4 and a molecular weight of 432.24 g/mol. Its IUPAC name is (4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID14851913
Molecular FormulaC18H14FIN4
Molecular Weight432.24 g/mol
Exact Mass432.02
IUPAC Name(4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(I)cc1C(c1ccccc1F)=N[C@H]2C
InChIInChI=1S/C18H14FIN4/c1-10-18-23-22-11(2)24(18)16-8-7-12(20)9-14(16)17(21-10)13-5-3-4-6-15(13)19/h3-10H,1-2H3/t10-/m0/s1
InChIKeyQPNMONMNZGWQMQ-JTQLQIEISA-N
XLogP4.23
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 14851919
1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one
CID 14851911
(4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 163624987
7-(2-chlorophenyl)-4-iodo-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14851914
(4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 158710032
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 10359044
1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one
CID 15079809
1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine
CID 123865022
3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 23332661
8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 70625025
1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone
CID 167573068
2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione
CID 67837924

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of (4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 14851913) is (4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1nnc2n1-c1ccc(I)cc1C(c1ccccc1F)=N[C@H]2C.
What is the InChIKey of (4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is QPNMONMNZGWQMQ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14FIN4/c1-10-18-23-22-11(2)24(18)16-8-7-12(20)9-14(16)17(21-10)13-5-3-4-6-15(13)19/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of (4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
(4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 432.24 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 14851913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).