[5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite

C19H18F2N4S — CID 144891354

IUPAC[5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite
SMILESC=C1c2c(n(C)c3nc(Nc4ccc(F)c(SF)c4)ccc23)CCN1C
InChIInChI=1S/C19H18F2N4S/c1-11-18-13-5-7-17(22-12-4-6-14(20)16(10-12)26-21)23-19(13)25(3)15(18)8-9-24(11)2/h4-7,10H,1,8-9H2,2-3H3,(H,22,23)
InChIKeyMUZWAUBCOQYONL-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.89
Rot. Bonds3

About [5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite

[5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite (PubChem CID 144891354) has the molecular formula C19H18F2N4S and a molecular weight of 372.44 g/mol. Its IUPAC name is [5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite.

Molecular Properties

Compound Name[5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite
PubChem CID144891354
Molecular FormulaC19H18F2N4S
Molecular Weight372.44 g/mol
Exact Mass372.12
IUPAC Name[5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite
SMILESC=C1c2c(n(C)c3nc(Nc4ccc(F)c(SF)c4)ccc23)CCN1C
InChIInChI=1S/C19H18F2N4S/c1-11-18-13-5-7-17(22-12-4-6-14(20)16(10-12)26-21)23-19(13)25(3)15(18)8-9-24(11)2/h4-7,10H,1,8-9H2,2-3H3,(H,22,23)
InChIKeyMUZWAUBCOQYONL-UHFFFAOYSA-N
XLogP4.89
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite with MolForge

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Related Compounds

11-[4-fluoro-3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118262607
11-(3,4-difluoroanilino)-4-(2-hydroxyethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118261943
2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile
CID 118262578
6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
CID 53494314
11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118261128
N-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
CID 118262451
methane;9-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine
CID 161225949
tert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate
CID 58512235
9-methyl-N-[4-(3-methylimidazolidin-1-yl)oxyphenyl]-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine
CID 138711543
N-(4-fluorophenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
CID 118262333
6-N,6-N,9-trimethyl-2-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
CID 159792682
6-methoxy-9-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine
CID 58512053

Frequently Asked Questions

What is the IUPAC name of [5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite?
The IUPAC name of [5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite (CID 144891354) is [5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite.
What is the SMILES notation for [5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite?
The canonical SMILES for [5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite is C=C1c2c(n(C)c3nc(Nc4ccc(F)c(SF)c4)ccc23)CCN1C.
What is the InChIKey of [5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite?
The InChIKey is MUZWAUBCOQYONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4S/c1-11-18-13-5-7-17(22-12-4-6-14(20)16(10-12)26-21)23-19(13)25(3)15(18)8-9-24(11)2/h4-7,10H,1,8-9H2,2-3H3,(H,22,23).
What are the key properties of [5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite?
[5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite has a molecular weight of 372.44 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite is sourced from PubChem (CID 144891354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).