5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

C18H16FN3OS — CID 20894846

IUPAC5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCc1cc(C)c2c3c(sc2n1)C(=O)N(c1ccc(F)cc1)C(C)N3
InChIInChI=1S/C18H16FN3OS/c1-9-8-10(2)20-17-14(9)15-16(24-17)18(23)22(11(3)21-15)13-6-4-12(19)5-7-13/h4-8,11,21H,1-3H3
InChIKeyDMGPUPPREIEWLP-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.47
Rot. Bonds1

About 5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (PubChem CID 20894846) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
PubChem CID20894846
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCc1cc(C)c2c3c(sc2n1)C(=O)N(c1ccc(F)cc1)C(C)N3
InChIInChI=1S/C18H16FN3OS/c1-9-8-10(2)20-17-14(9)15-16(24-17)18(23)22(11(3)21-15)13-6-4-12(19)5-7-13/h4-8,11,21H,1-3H3
InChIKeyDMGPUPPREIEWLP-UHFFFAOYSA-N
XLogP4.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one with MolForge

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Related Compounds

3-amino-N-[(4-chlorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
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CID 683024
3-Amino-N-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[B]thieno[3,2-E]pyridine-2-carboxamide
CID 612420
3-Amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 734373
3-amino-N-(4-fluorophenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 712295
3-amino-N-(3,4-dimethylphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 798344
3-amino-N-(4-fluorophenyl)-4-phenyl-6-(2-thienyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1772579
2-(1-Piperidinylcarbonyl)-5,6,7,8-tetrahydrothieno(2,3-B)quinolin-3-amine
CID 697512
6-Phenyl-2-(pyrrolidine-1-carbonyl)thieno(2,3-b)pyridin-3-amine
CID 3726387
3-Amino-N-(2,3-DI-ME-PH)-5,6,7,8-tetrahydrothieno(2,3-B)quinoline-2-carboxamide
CID 615708
3-Amino-N-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[B]thieno[3,2-E]pyridine-2-carboxamide
CID 1023422
3-Amino-4,6-dimethylthieno(2,3-b)pyridine-2-carboxamide
CID 613528

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The IUPAC name of 5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (CID 20894846) is 5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.
What is the SMILES notation for 5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The canonical SMILES for 5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is Cc1cc(C)c2c3c(sc2n1)C(=O)N(c1ccc(F)cc1)C(C)N3.
What is the InChIKey of 5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The InChIKey is DMGPUPPREIEWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS/c1-9-8-10(2)20-17-14(9)15-16(24-17)18(23)22(11(3)21-15)13-6-4-12(19)5-7-13/h4-8,11,21H,1-3H3.
What are the key properties of 5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one has a molecular weight of 341.41 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is sourced from PubChem (CID 20894846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).