7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene

C10H5Cl2FN4S — CID 166138861

IUPAC7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESCSc1nc(Cl)c2c(n1)c(F)c(Cl)n1cncc21
InChIInChI=1S/C10H5Cl2FN4S/c1-18-10-15-7-5(8(11)16-10)4-2-14-3-17(4)9(12)6(7)13/h2-3H,1H3
InChIKeyQYJQOJWXYWKEHZ-UHFFFAOYSA-N
MW303.15 g/mol
LogP3.45
Rot. Bonds1

About 7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene

7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (PubChem CID 166138861) has the molecular formula C10H5Cl2FN4S and a molecular weight of 303.15 g/mol. Its IUPAC name is 7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.

Molecular Properties

Compound Name7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
PubChem CID166138861
Molecular FormulaC10H5Cl2FN4S
Molecular Weight303.15 g/mol
Exact Mass301.96
IUPAC Name7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESCSc1nc(Cl)c2c(n1)c(F)c(Cl)n1cncc21
InChIInChI=1S/C10H5Cl2FN4S/c1-18-10-15-7-5(8(11)16-10)4-2-14-3-17(4)9(12)6(7)13/h2-3H,1H3
InChIKeyQYJQOJWXYWKEHZ-UHFFFAOYSA-N
XLogP3.45
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene 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

4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 168876777
7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline
CID 169181849
6-bromo-5-chloro-8-methoxyimidazo[1,5-a]pyridine
CID 144996762
2-methylsulfanylimidazo[1,5-a][1,3,5]triazin-4-amine
CID 10464931
4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 174147734
13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene
CID 176727535
7-chloro-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine
CID 89272586
4-chloro-7-fluoro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine
CID 157027024
2-methylsulfanyl-N-propan-2-ylimidazo[1,5-a][1,3,5]triazin-4-amine
CID 10376308
5-bromo-4-chloro-7-methoxy-2-methylsulfanylquinazoline
CID 114693397
6,8-dibromo-4-chloro-2-methylsulfanylquinazoline
CID 114692809
4-chloro-6,7-dimethoxy-2-methylsulfanylquinazoline
CID 114693063

Frequently Asked Questions

What is the IUPAC name of 7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The IUPAC name of 7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (CID 166138861) is 7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.
What is the SMILES notation for 7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The canonical SMILES for 7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is CSc1nc(Cl)c2c(n1)c(F)c(Cl)n1cncc21.
What is the InChIKey of 7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The InChIKey is QYJQOJWXYWKEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2FN4S/c1-18-10-15-7-5(8(11)16-10)4-2-14-3-17(4)9(12)6(7)13/h2-3H,1H3.
What are the key properties of 7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene has a molecular weight of 303.15 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,13-dichloro-8-fluoro-11-methylsulfanyl-4,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is sourced from PubChem (CID 166138861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).