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

C19H16F2N6O — CID 171630370

IUPAC2,2,3,3,5,5,6,6-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
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc3c(cn2)N=C(c2c(F)cccc2F)Nc2cn[nH]c2-3)C1([2H])[2H]
InChIInChI=1S/C19H16F2N6O/c20-12-2-1-3-13(21)17(12)19-24-14-9-22-16(27-4-6-28-7-5-27)8-11(14)18-15(25-19)10-23-26-18/h1-3,8-10H,4-7H2,(H,23,26)(H,24,25)/i4D2,5D2,6D2,7D2
InChIKeyJRMWULYFBRVMSJ-DUSUNJSHSA-N
MW390.42 g/mol
LogP3.09
Rot. Bonds2

About 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

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 (PubChem CID 171630370) has the molecular formula C19H16F2N6O and a molecular weight of 390.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,3,3,5,5,6,6-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
PubChem CID171630370
Molecular FormulaC19H16F2N6O
Molecular Weight390.42 g/mol
Exact Mass390.19
IUPAC Name2,2,3,3,5,5,6,6-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
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc3c(cn2)N=C(c2c(F)cccc2F)Nc2cn[nH]c2-3)C1([2H])[2H]
InChIInChI=1S/C19H16F2N6O/c20-12-2-1-3-13(21)17(12)19-24-14-9-22-16(27-4-6-28-7-5-27)8-11(14)18-15(25-19)10-23-26-18/h1-3,8-10H,4-7H2,(H,23,26)(H,24,25)/i4D2,5D2,6D2,7D2
InChIKeyJRMWULYFBRVMSJ-DUSUNJSHSA-N
XLogP3.09
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc3c(cn2)N=C(c2c(F)cccc2F)Nc2cn[nH]c2-3)C1([2H])[2H].
What is the InChIKey of 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?
The InChIKey is JRMWULYFBRVMSJ-DUSUNJSHSA-N. The full InChI is InChI=1S/C19H16F2N6O/c20-12-2-1-3-13(21)17(12)19-24-14-9-22-16(27-4-6-28-7-5-27)8-11(14)18-15(25-19)10-23-26-18/h1-3,8-10H,4-7H2,(H,23,26)(H,24,25)/i4D2,5D2,6D2,7D2.
What are the key properties of 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?
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 has a molecular weight of 390.42 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171630370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).