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

C22H21F2N7O — CID 171630425

IUPAC8-[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
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1cnc(N3CCNC4(COC4)C3)cc1-2
InChIInChI=1S/C22H21F2N7O/c1-12-19-20(30-29-12)13-7-17(31-6-5-26-22(9-31)10-32-11-22)25-8-16(13)27-21(28-19)18-14(23)3-2-4-15(18)24/h2-4,7-8,26H,5-6,9-11H2,1H3,(H,27,28)(H,29,30)
InChIKeyRZIACMPGLCWJHS-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.74
Rot. Bonds2

About 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

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 (PubChem CID 171630425) has the molecular formula C22H21F2N7O and a molecular weight of 437.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID171630425
Molecular FormulaC22H21F2N7O
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name8-[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
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1cnc(N3CCNC4(COC4)C3)cc1-2
InChIInChI=1S/C22H21F2N7O/c1-12-19-20(30-29-12)13-7-17(31-6-5-26-22(9-31)10-32-11-22)25-8-16(13)27-21(28-19)18-14(23)3-2-4-15(18)24/h2-4,7-8,26H,5-6,9-11H2,1H3,(H,27,28)(H,29,30)
InChIKeyRZIACMPGLCWJHS-UHFFFAOYSA-N
XLogP2.74
TPSA90.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
[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-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
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
4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine
CID 171069261
2,2,3,3,5,5,6,6-octadeuterio-4-[8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-13-yl]morpholine
CID 171630370
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
4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630090
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
4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine
CID 171069270
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1cnc(N3CCNC4(COC4)C3)cc1-2.
What is the InChIKey of 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?
The InChIKey is RZIACMPGLCWJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O/c1-12-19-20(30-29-12)13-7-17(31-6-5-26-22(9-31)10-32-11-22)25-8-16(13)27-21(28-19)18-14(23)3-2-4-15(18)24/h2-4,7-8,26H,5-6,9-11H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 437.45 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171630425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).