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

C27H27F3N6O — CID 176632969

IUPAC5-[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
SMILESCc1nc2n3c(c(-c4ccc(=O)n(C)c4)cc-2/c(=N/[C@H](C)c2cccc(C(F)F)c2F)n1)NC(C)(C)C3
InChIInChI=1S/C27H27F3N6O/c1-14(17-7-6-8-18(22(17)28)23(29)30)31-24-20-11-19(16-9-10-21(37)35(5)12-16)26-34-27(3,4)13-36(26)25(20)33-15(2)32-24/h6-12,14,23,34H,13H2,1-5H3/b31-24-/t14-/m1/s1
InChIKeyNEIZSOYAEMPWCY-DHCMATFMSA-N
MW508.55 g/mol
LogP5.00
Rot. Bonds4

About 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

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 (PubChem CID 176632969) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID176632969
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Name5-[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
SMILESCc1nc2n3c(c(-c4ccc(=O)n(C)c4)cc-2/c(=N/[C@H](C)c2cccc(C(F)F)c2F)n1)NC(C)(C)C3
InChIInChI=1S/C27H27F3N6O/c1-14(17-7-6-8-18(22(17)28)23(29)30)31-24-20-11-19(16-9-10-21(37)35(5)12-16)26-34-27(3,4)13-36(26)25(20)33-15(2)32-24/h6-12,14,23,34H,13H2,1-5H3/b31-24-/t14-/m1/s1
InChIKeyNEIZSOYAEMPWCY-DHCMATFMSA-N
XLogP5.00
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

CID 138750568
CID 138750568
CID 138750573
CID 138750573
CID 138750586
CID 138750586
CID 138750593
CID 138750593
CID 138750599
CID 138750599
CID 138750607
CID 138750607
CID 138750610
CID 138750610
CID 138750766
CID 138750766
CID 138750772
CID 138750772
CID 138750774
CID 138750774
CID 138750789
CID 138750789
CID 138750803
CID 138750803

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2n3c(c(-c4ccc(=O)n(C)c4)cc-2/c(=N/[C@H](C)c2cccc(C(F)F)c2F)n1)NC(C)(C)C3.
What is the InChIKey of 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?
The InChIKey is NEIZSOYAEMPWCY-DHCMATFMSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-14(17-7-6-8-18(22(17)28)23(29)30)31-24-20-11-19(16-9-10-21(37)35(5)12-16)26-34-27(3,4)13-36(26)25(20)33-15(2)32-24/h6-12,14,23,34H,13H2,1-5H3/b31-24-/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 508.55 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176632969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).