N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine

C26H29F3N6O — CID 176633028

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine
SMILESCc1nc2n3c(c(N4CC5(CCOCC5)C4)cc-2/c(=N/[C@H](C)c2cccc(C(F)F)c2F)n1)NCC3
InChIInChI=1S/C26H29F3N6O/c1-15(17-4-3-5-18(21(17)27)22(28)29)31-23-19-12-20(34-13-26(14-34)6-10-36-11-7-26)25-30-8-9-35(25)24(19)33-16(2)32-23/h3-5,12,15,22,30H,6-11,13-14H2,1-2H3/b31-23-/t15-/m1/s1
InChIKeyLYIVLIVMKHBQIX-SORMPCCJSA-N
MW498.55 g/mol
LogP4.47
Rot. Bonds4

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine (PubChem CID 176633028) has the molecular formula C26H29F3N6O and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine
PubChem CID176633028
Molecular FormulaC26H29F3N6O
Molecular Weight498.55 g/mol
Exact Mass498.24
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine
SMILESCc1nc2n3c(c(N4CC5(CCOCC5)C4)cc-2/c(=N/[C@H](C)c2cccc(C(F)F)c2F)n1)NCC3
InChIInChI=1S/C26H29F3N6O/c1-15(17-4-3-5-18(21(17)27)22(28)29)31-23-19-12-20(34-13-26(14-34)6-10-36-11-7-26)25-30-8-9-35(25)24(19)33-16(2)32-23/h3-5,12,15,22,30H,6-11,13-14H2,1-2H3/b31-23-/t15-/m1/s1
InChIKeyLYIVLIVMKHBQIX-SORMPCCJSA-N
XLogP4.47
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine with MolForge

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Related Compounds

1-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-4-methylpiperidin-4-ol
CID 176632972
4-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpiperidin-4-ol
CID 176633003
5-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-propan-2-ylpyridin-2-one
CID 176633063
3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile
CID 176632974
5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 176632947
5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-4,4,12-trimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 176632969
5-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-4-methyl-1,3,5,11-tetrazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,7,9-tetraen-9-yl]-1-methylpyridin-2-one
CID 176632922
1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one
CID 176632997
6-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1,2-dimethylpyrido[3,4-d]pyrimidin-4-imine
CID 174240668
N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide
CID 171566486
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 175446690
11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine
CID 166476753

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine (CID 176633028) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine is Cc1nc2n3c(c(N4CC5(CCOCC5)C4)cc-2/c(=N/[C@H](C)c2cccc(C(F)F)c2F)n1)NCC3.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine?
The InChIKey is LYIVLIVMKHBQIX-SORMPCCJSA-N. The full InChI is InChI=1S/C26H29F3N6O/c1-15(17-4-3-5-18(21(17)27)22(28)29)31-23-19-12-20(34-13-26(14-34)6-10-36-11-7-26)25-30-8-9-35(25)24(19)33-16(2)32-23/h3-5,12,15,22,30H,6-11,13-14H2,1-2H3/b31-23-/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine has a molecular weight of 498.55 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine is sourced from PubChem (CID 176633028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).