12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one

C20H12FN3OS2 — CID 9360590

IUPAC12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
SMILESO=c1c2c(-c3ccccc3)csc2nc2n1N=C(c1ccc(F)cc1)CS2
InChIInChI=1S/C20H12FN3OS2/c21-14-8-6-13(7-9-14)16-11-27-20-22-18-17(19(25)24(20)23-16)15(10-26-18)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyHIFFFPGGFLSHNX-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.62
Rot. Bonds2

About 12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one

12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one (PubChem CID 9360590) has the molecular formula C20H12FN3OS2 and a molecular weight of 393.47 g/mol. Its IUPAC name is 12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one.

Molecular Properties

Compound Name12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
PubChem CID9360590
Molecular FormulaC20H12FN3OS2
Molecular Weight393.47 g/mol
Exact Mass393.04
IUPAC Name12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
SMILESO=c1c2c(-c3ccccc3)csc2nc2n1N=C(c1ccc(F)cc1)CS2
InChIInChI=1S/C20H12FN3OS2/c21-14-8-6-13(7-9-14)16-11-27-20-22-18-17(19(25)24(20)23-16)15(10-26-18)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyHIFFFPGGFLSHNX-UHFFFAOYSA-N
XLogP4.62
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one 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

N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide
CID 24533945
(11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
CID 9465469
12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide
CID 22590026
12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide
CID 22590039
6-(4-fluorophenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 933950
3-amino-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2416008
2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 91065348
7-[4-[3-[4-(4-oxo-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenoxy]propoxy]phenyl]-3-phenyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
CID 102288529
6-(4-bromophenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3770239
3-(3-fluorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588374
3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 18206568
6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 44789539

Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
The IUPAC name of 12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one (CID 9360590) is 12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one.
What is the SMILES notation for 12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
The canonical SMILES for 12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one is O=c1c2c(-c3ccccc3)csc2nc2n1N=C(c1ccc(F)cc1)CS2.
What is the InChIKey of 12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
The InChIKey is HIFFFPGGFLSHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3OS2/c21-14-8-6-13(7-9-14)16-11-27-20-22-18-17(19(25)24(20)23-16)15(10-26-18)12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one has a molecular weight of 393.47 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one is sourced from PubChem (CID 9360590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).