13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C17H14FN3O2S — CID 91632591

IUPAC13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1ccsc1C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C17H14FN3O2S/c1-10-5-7-24-15(10)17(23)20-6-4-13-12(9-20)16(22)21-8-11(18)2-3-14(21)19-13/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyZJDYKQKKVJILGQ-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.40
Rot. Bonds1

About 13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632591) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is 13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632591
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1ccsc1C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C17H14FN3O2S/c1-10-5-7-24-15(10)17(23)20-6-4-13-12(9-20)16(22)21-8-11(18)2-3-14(21)19-13/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyZJDYKQKKVJILGQ-UHFFFAOYSA-N
XLogP2.40
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one with MolForge

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Related Compounds

13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 91818344
13-fluoro-5-(6-oxo-1H-pyridine-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 91818348
methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate
CID 91632611
5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 91632563
5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184124
5-(2-benzylsulfanylacetyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 91818328
5-[1-(4-chlorophenyl)cyclopentanecarbonyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 91632556
1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone
CID 114239261
1-(3-methylthiophene-2-carbonyl)piperidin-4-one
CID 24696594
13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide
CID 91632504
1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one
CID 97471115
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone
CID 97404879

Frequently Asked Questions

What is the IUPAC name of 13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632591) is 13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is Cc1ccsc1C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1.
What is the InChIKey of 13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is ZJDYKQKKVJILGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c1-10-5-7-24-15(10)17(23)20-6-4-13-12(9-20)16(22)21-8-11(18)2-3-14(21)19-13/h2-3,5,7-8H,4,6,9H2,1H3.
What are the key properties of 13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 343.38 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).