N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C18H18FN5O4S — CID 155358656

IUPACN-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)S(=O)(=O)CCC(O)C4)ccc1F
InChIInChI=1S/C18H18FN5O4S/c19-15-2-1-12(7-11(15)8-20)21-18(26)23-5-3-16-14(10-23)17-24(22-16)9-13(25)4-6-29(17,27)28/h1-2,7,13,25H,3-6,9-10H2,(H,21,26)
InChIKeyQNYSGOHVCGDWDK-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.02
Rot. Bonds1

About N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155358656) has the molecular formula C18H18FN5O4S and a molecular weight of 419.44 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155358656
Molecular FormulaC18H18FN5O4S
Molecular Weight419.44 g/mol
Exact Mass419.11
IUPAC NameN-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)S(=O)(=O)CCC(O)C4)ccc1F
InChIInChI=1S/C18H18FN5O4S/c19-15-2-1-12(7-11(15)8-20)21-18(26)23-5-3-16-14(10-23)17-24(22-16)9-13(25)4-6-29(17,27)28/h1-2,7,13,25H,3-6,9-10H2,(H,21,26)
InChIKeyQNYSGOHVCGDWDK-UHFFFAOYSA-N
XLogP1.02
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Related Compounds

N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341501
CID 155731852
CID 155731852
[4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid
CID 155341485
N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 163201635
N-(3-cyano-4-fluorophenyl)-11,11,13-trimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435035
N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155342760
N-(3-cyano-4-fluorophenyl)-3,4,11,12,16-pentazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide
CID 155343303
N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341390
N-(3-cyano-4-fluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434892
N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434976
(12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-(hydroxymethyl)-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155352885
N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-[(2,2,2-trifluoroethylamino)methyl]-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434870

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155358656) is N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)S(=O)(=O)CCC(O)C4)ccc1F.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is QNYSGOHVCGDWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O4S/c19-15-2-1-12(7-11(15)8-20)21-18(26)23-5-3-16-14(10-23)17-24(22-16)9-13(25)4-6-29(17,27)28/h1-2,7,13,25H,3-6,9-10H2,(H,21,26).
What are the key properties of N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 419.44 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155358656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).