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

C19H18F2N8 — CID 170547177

IUPAC8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
SMILESCN1CCN(c2ncc3c(n2)N=C(c2c(F)cccc2F)Nc2cn[nH]c2-3)CC1
InChIInChI=1S/C19H18F2N8/c1-28-5-7-29(8-6-28)19-22-9-11-16-14(10-23-27-16)24-18(25-17(11)26-19)15-12(20)3-2-4-13(15)21/h2-4,9-10H,5-8H2,1H3,(H,23,27)(H,22,24,25,26)
InChIKeySSBKDRJFSIAEIQ-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.40
Rot. Bonds2

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

8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene (PubChem CID 170547177) has the molecular formula C19H18F2N8 and a molecular weight of 396.41 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
PubChem CID170547177
Molecular FormulaC19H18F2N8
Molecular Weight396.41 g/mol
Exact Mass396.16
IUPAC Name8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
SMILESCN1CCN(c2ncc3c(n2)N=C(c2c(F)cccc2F)Nc2cn[nH]c2-3)CC1
InChIInChI=1S/C19H18F2N8/c1-28-5-7-29(8-6-28)19-22-9-11-16-14(10-23-27-16)24-18(25-17(11)26-19)15-12(20)3-2-4-13(15)21/h2-4,9-10H,5-8H2,1H3,(H,23,27)(H,22,24,25,26)
InChIKeySSBKDRJFSIAEIQ-UHFFFAOYSA-N
XLogP2.40
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene?
The IUPAC name of 8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene (CID 170547177) is 8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene.
What is the SMILES notation for 8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene?
The canonical SMILES for 8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene is CN1CCN(c2ncc3c(n2)N=C(c2c(F)cccc2F)Nc2cn[nH]c2-3)CC1.
What is the InChIKey of 8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene?
The InChIKey is SSBKDRJFSIAEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N8/c1-28-5-7-29(8-6-28)19-22-9-11-16-14(10-23-27-16)24-18(25-17(11)26-19)15-12(20)3-2-4-13(15)21/h2-4,9-10H,5-8H2,1H3,(H,23,27)(H,22,24,25,26).
What are the key properties of 8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene?
8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene has a molecular weight of 396.41 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene is sourced from PubChem (CID 170547177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).