[9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol

C19H16F2N4OS — CID 167452204

IUPAC[9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol
SMILESCc1nnc2n1-c1sc3c(c1C(c1c(F)cccc1F)=NC2)CCC3CO
InChIInChI=1S/C19H16F2N4OS/c1-9-23-24-14-7-22-17(16-12(20)3-2-4-13(16)21)15-11-6-5-10(8-26)18(11)27-19(15)25(9)14/h2-4,10,26H,5-8H2,1H3
InChIKeyWTZNMNPJRSWPDE-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.29
Rot. Bonds2

About [9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol

[9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol (PubChem CID 167452204) has the molecular formula C19H16F2N4OS and a molecular weight of 386.43 g/mol. Its IUPAC name is [9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol.

Molecular Properties

Compound Name[9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol
PubChem CID167452204
Molecular FormulaC19H16F2N4OS
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name[9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol
SMILESCc1nnc2n1-c1sc3c(c1C(c1c(F)cccc1F)=NC2)CCC3CO
InChIInChI=1S/C19H16F2N4OS/c1-9-23-24-14-7-22-17(16-12(20)3-2-4-13(16)21)15-11-6-5-10(8-26)18(11)27-19(15)25(9)14/h2-4,10,26H,5-8H2,1H3
InChIKeyWTZNMNPJRSWPDE-UHFFFAOYSA-N
XLogP3.29
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol with MolForge

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Related Compounds

9-(2-fluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylic acid
CID 163298807
7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 162346263
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 19696133
4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 67755663
7-(4-chlorophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 144546976
methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate
CID 14071270
N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide
CID 14857546
ethane;propan-2-one;4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 145262025
9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide
CID 3076794
1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine
CID 146479181
4,5,7,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 145256093
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 10359044

Frequently Asked Questions

What is the IUPAC name of [9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol?
The IUPAC name of [9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol (CID 167452204) is [9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol.
What is the SMILES notation for [9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol?
The canonical SMILES for [9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol is Cc1nnc2n1-c1sc3c(c1C(c1c(F)cccc1F)=NC2)CCC3CO.
What is the InChIKey of [9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol?
The InChIKey is WTZNMNPJRSWPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4OS/c1-9-23-24-14-7-22-17(16-12(20)3-2-4-13(16)21)15-11-6-5-10(8-26)18(11)27-19(15)25(9)14/h2-4,10,26H,5-8H2,1H3.
What are the key properties of [9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol?
[9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol has a molecular weight of 386.43 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2,6-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-14-yl]methanol is sourced from PubChem (CID 167452204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).