N-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C17H10FN3O2S — CID 866593

IUPACN-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C17H10FN3O2S/c18-10-4-3-5-11(8-10)19-15(22)13-9-12-16(24-13)20-14-6-1-2-7-21(14)17(12)23/h1-9H,(H,19,22)
InChIKeyUHDHSSSAIHWYLJ-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.30
Rot. Bonds2

About N-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

N-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 866593) has the molecular formula C17H10FN3O2S and a molecular weight of 339.35 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID866593
Molecular FormulaC17H10FN3O2S
Molecular Weight339.35 g/mol
Exact Mass339.05
IUPAC NameN-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C17H10FN3O2S/c18-10-4-3-5-11(8-10)19-15(22)13-9-12-16(24-13)20-14-6-1-2-7-21(14)17(12)23/h1-9H,(H,19,22)
InChIKeyUHDHSSSAIHWYLJ-UHFFFAOYSA-N
XLogP3.30
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2053952
N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2053945
N-naphthalen-1-yl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158404
N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158393
N-[(3-chlorophenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2053956
dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate
CID 4167675
N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 866592
N-(2,2-diethoxyethyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4168496
10-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158497
ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate
CID 3579780
N-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 866567
1-N-(3-fluorophenyl)-3-N-phenylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109071855

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 866593) is N-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is O=C(Nc1cccc(F)c1)c1cc2c(=O)n3ccccc3nc2s1.
What is the InChIKey of N-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is UHDHSSSAIHWYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN3O2S/c18-10-4-3-5-11(8-10)19-15(22)13-9-12-16(24-13)20-14-6-1-2-7-21(14)17(12)23/h1-9H,(H,19,22).
What are the key properties of N-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 866593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).