8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene

C22H23F2N7OS — CID 171630343

IUPAC8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene
SMILESCc1nc(N2CCN(S(C)=O)CC2)cc2c1N=C(c1c(F)cccc1F)Nc1c-2n[nH]c1C
InChIInChI=1S/C22H23F2N7OS/c1-12-19-14(11-17(25-12)30-7-9-31(10-8-30)33(3)32)21-20(13(2)28-29-21)27-22(26-19)18-15(23)5-4-6-16(18)24/h4-6,11H,7-10H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyGKTJLWSZRTUUOX-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.29
Rot. Bonds3

About 8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene

8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene (PubChem CID 171630343) has the molecular formula C22H23F2N7OS and a molecular weight of 471.54 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene
PubChem CID171630343
Molecular FormulaC22H23F2N7OS
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Name8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene
SMILESCc1nc(N2CCN(S(C)=O)CC2)cc2c1N=C(c1c(F)cccc1F)Nc1c-2n[nH]c1C
InChIInChI=1S/C22H23F2N7OS/c1-12-19-14(11-17(25-12)30-7-9-31(10-8-30)33(3)32)21-20(13(2)28-29-21)27-22(26-19)18-15(23)5-4-6-16(18)24/h4-6,11H,7-10H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyGKTJLWSZRTUUOX-UHFFFAOYSA-N
XLogP3.29
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene with MolForge

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Related Compounds

3-[8-(2,6-difluorophenyl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaen-13-yl]-6-oxa-3-azabicyclo[3.1.1]heptane
CID 171630114
8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene
CID 171630428
3-chloro-5-(2,6-difluorophenyl)-9-ethyl-7-fluoro-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepine
CID 170943025
2-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171630096
8-[8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-13-yl]-2-oxa-5,8-diazaspiro[3.5]nonane
CID 171630425
[2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane
CID 175614766
4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine
CID 171630234
5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine
CID 178062268
(2R)-4-[8-(2,6-difluorophenyl)-5,11-dimethyl-3,4,7,9-tetrazatricyclo[8.5.0.02,6]pentadeca-1(10),2,5,8,11,14-hexaen-14-yl]-2-(trifluoromethoxymethyl)morpholine
CID 171630277
8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene
CID 163302567
2-[4-[5-(2,6-difluorophenyl)pyridazin-3-yl]piperazin-1-yl]acetic acid
CID 129075167
5-chloro-13-[1-(2,2-difluoroethyl)pyrazol-3-yl]-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene
CID 171630441

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene?
The IUPAC name of 8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene (CID 171630343) is 8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene.
What is the SMILES notation for 8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene?
The canonical SMILES for 8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene is Cc1nc(N2CCN(S(C)=O)CC2)cc2c1N=C(c1c(F)cccc1F)Nc1c-2n[nH]c1C.
What is the InChIKey of 8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene?
The InChIKey is GKTJLWSZRTUUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7OS/c1-12-19-14(11-17(25-12)30-7-9-31(10-8-30)33(3)32)21-20(13(2)28-29-21)27-22(26-19)18-15(23)5-4-6-16(18)24/h4-6,11H,7-10H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene?
8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene has a molecular weight of 471.54 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene is sourced from PubChem (CID 171630343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).