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

C28H27F3N6O — CID 176632922

IUPAC5-[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
SMILESCc1nc2n3c(c(-c4ccc(=O)n(C)c4)cc-2/c(=N/C(C)c2cccc(C(F)F)c2F)n1)NC1CCCC13
InChIInChI=1S/C28H27F3N6O/c1-14(17-6-4-7-18(24(17)29)25(30)31)32-26-20-12-19(16-10-11-23(38)36(3)13-16)27-35-21-8-5-9-22(21)37(27)28(20)34-15(2)33-26/h4,6-7,10-14,21-22,25,35H,5,8-9H2,1-3H3/b32-26-
InChIKeyQMEGCXWEJXPNNT-FSRJSHLRSA-N
MW520.56 g/mol
LogP5.31
Rot. Bonds4

About 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

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 (PubChem CID 176632922) has the molecular formula C28H27F3N6O and a molecular weight of 520.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID176632922
Molecular FormulaC28H27F3N6O
Molecular Weight520.56 g/mol
Exact Mass520.22
IUPAC Name5-[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
SMILESCc1nc2n3c(c(-c4ccc(=O)n(C)c4)cc-2/c(=N/C(C)c2cccc(C(F)F)c2F)n1)NC1CCCC13
InChIInChI=1S/C28H27F3N6O/c1-14(17-6-4-7-18(24(17)29)25(30)31)32-26-20-12-19(16-10-11-23(38)36(3)13-16)27-35-21-8-5-9-22(21)37(27)28(20)34-15(2)33-26/h4,6-7,10-14,21-22,25,35H,5,8-9H2,1-3H3/b32-26-
InChIKeyQMEGCXWEJXPNNT-FSRJSHLRSA-N
XLogP5.31
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[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-[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
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
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
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
5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione
CID 172610211
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
N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide
CID 171566486
6-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1,2-dimethylpyrido[3,4-d]pyrimidin-4-imine
CID 174240668
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one
CID 170692857
N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide
CID 171566677

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2n3c(c(-c4ccc(=O)n(C)c4)cc-2/c(=N/C(C)c2cccc(C(F)F)c2F)n1)NC1CCCC13.
What is the InChIKey of 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?
The InChIKey is QMEGCXWEJXPNNT-FSRJSHLRSA-N. The full InChI is InChI=1S/C28H27F3N6O/c1-14(17-6-4-7-18(24(17)29)25(30)31)32-26-20-12-19(16-10-11-23(38)36(3)13-16)27-35-21-8-5-9-22(21)37(27)28(20)34-15(2)33-26/h4,6-7,10-14,21-22,25,35H,5,8-9H2,1-3H3/b32-26-.
What are the key properties of 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?
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 has a molecular weight of 520.56 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176632922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).