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

C22H22F3N7 — CID 171630428

IUPAC8-(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
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1cnc(N3CCN(CCF)CC3)cc1-2
InChIInChI=1S/C22H22F3N7/c1-13-20-21(30-29-13)14-11-18(32-9-7-31(6-5-23)8-10-32)26-12-17(14)27-22(28-20)19-15(24)3-2-4-16(19)25/h2-4,11-12H,5-10H2,1H3,(H,27,28)(H,29,30)
InChIKeyRCAHNOYPYJBDBX-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.65
Rot. Bonds4

About 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

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 (PubChem CID 171630428) has the molecular formula C22H22F3N7 and a molecular weight of 441.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID171630428
Molecular FormulaC22H22F3N7
Molecular Weight441.46 g/mol
Exact Mass441.19
IUPAC Name8-(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
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1cnc(N3CCN(CCF)CC3)cc1-2
InChIInChI=1S/C22H22F3N7/c1-13-20-21(30-29-13)14-11-18(32-9-7-31(6-5-23)8-10-32)26-12-17(14)27-22(28-20)19-15(24)3-2-4-16(19)25/h2-4,11-12H,5-10H2,1H3,(H,27,28)(H,29,30)
InChIKeyRCAHNOYPYJBDBX-UHFFFAOYSA-N
XLogP3.65
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1cnc(N3CCN(CCF)CC3)cc1-2.
What is the InChIKey of 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?
The InChIKey is RCAHNOYPYJBDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7/c1-13-20-21(30-29-13)14-11-18(32-9-7-31(6-5-23)8-10-32)26-12-17(14)27-22(28-20)19-15(24)3-2-4-16(19)25/h2-4,11-12H,5-10H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 441.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171630428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).