13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C18H15FN4OS — CID 11688952

IUPAC13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1ccc(-n2cnc3c(sc4cncc(N(C)C)c43)c2=O)cc1F
InChIInChI=1S/C18H15FN4OS/c1-10-4-5-11(6-12(10)19)23-9-21-16-15-13(22(2)3)7-20-8-14(15)25-17(16)18(23)24/h4-9H,1-3H3
InChIKeyBFSQSXYELOIUJW-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.51
Rot. Bonds2

About 13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 11688952) has the molecular formula C18H15FN4OS and a molecular weight of 354.41 g/mol. Its IUPAC name is 13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID11688952
Molecular FormulaC18H15FN4OS
Molecular Weight354.41 g/mol
Exact Mass354.10
IUPAC Name13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1ccc(-n2cnc3c(sc4cncc(N(C)C)c43)c2=O)cc1F
InChIInChI=1S/C18H15FN4OS/c1-10-4-5-11(6-12(10)19)23-9-21-16-15-13(22(2)3)7-20-8-14(15)25-17(16)18(23)24/h4-9H,1-3H3
InChIKeyBFSQSXYELOIUJW-UHFFFAOYSA-N
XLogP3.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 11688952) is 13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1ccc(-n2cnc3c(sc4cncc(N(C)C)c43)c2=O)cc1F.
What is the InChIKey of 13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is BFSQSXYELOIUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4OS/c1-10-4-5-11(6-12(10)19)23-9-21-16-15-13(22(2)3)7-20-8-14(15)25-17(16)18(23)24/h4-9H,1-3H3.
What are the key properties of 13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 354.41 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(dimethylamino)-5-(3-fluoro-4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 11688952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).