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

C22H20F2N6O — CID 171630114

IUPAC3-[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
SMILESCc1nc(N2CC3CC(C2)O3)cc2c1N=C(c1c(F)cccc1F)Nc1c-2n[nH]c1C
InChIInChI=1S/C22H20F2N6O/c1-10-19-14(7-17(25-10)30-8-12-6-13(9-30)31-12)21-20(11(2)28-29-21)27-22(26-19)18-15(23)4-3-5-16(18)24/h3-5,7,12-13H,6,8-9H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyBRSNUYUJUNZPAF-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.85
Rot. Bonds2

About 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

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 (PubChem CID 171630114) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID171630114
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name3-[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
SMILESCc1nc(N2CC3CC(C2)O3)cc2c1N=C(c1c(F)cccc1F)Nc1c-2n[nH]c1C
InChIInChI=1S/C22H20F2N6O/c1-10-19-14(7-17(25-10)30-8-12-6-13(9-30)31-12)21-20(11(2)28-29-21)27-22(26-19)18-15(23)4-3-5-16(18)24/h3-5,7,12-13H,6,8-9H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyBRSNUYUJUNZPAF-UHFFFAOYSA-N
XLogP3.85
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(N2CC3CC(C2)O3)cc2c1N=C(c1c(F)cccc1F)Nc1c-2n[nH]c1C.
What is the InChIKey of 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?
The InChIKey is BRSNUYUJUNZPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O/c1-10-19-14(7-17(25-10)30-8-12-6-13(9-30)31-12)21-20(11(2)28-29-21)27-22(26-19)18-15(23)4-3-5-16(18)24/h3-5,7,12-13H,6,8-9H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 422.44 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171630114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).