(8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one

C24H20F6N4O4 — CID 162772619

IUPAC(8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one
SMILESC[C@@H]1CC/C=C/C(=O)C(OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)O1
InChIInChI=1S/C24H20F6N4O4/c1-13-7-5-6-10-17(35)22(24(28,29)30,36-12-14-8-3-2-4-9-14)21-34-33-20(38-21)18-16(31)11-15(23(25,26)27)19(32-18)37-13/h2-4,6,8-11,13H,5,7,12,31H2,1H3/b10-6+/t13-,22?/m1/s1
InChIKeyDGGPBSJTDMFTFW-ZPUKNBHHSA-N
MW542.44 g/mol
LogP5.39
Rot. Bonds3

About (8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one

(8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one (PubChem CID 162772619) has the molecular formula C24H20F6N4O4 and a molecular weight of 542.44 g/mol. Its IUPAC name is (8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one.

Molecular Properties

Compound Name(8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one
PubChem CID162772619
Molecular FormulaC24H20F6N4O4
Molecular Weight542.44 g/mol
Exact Mass542.14
IUPAC Name(8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one
SMILESC[C@@H]1CC/C=C/C(=O)C(OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)O1
InChIInChI=1S/C24H20F6N4O4/c1-13-7-5-6-10-17(35)22(24(28,29)30,36-12-14-8-3-2-4-9-14)21-34-33-20(38-21)18-16(31)11-15(23(25,26)27)19(32-18)37-13/h2-4,6,8-11,13H,5,7,12,31H2,1H3/b10-6+/t13-,22?/m1/s1
InChIKeyDGGPBSJTDMFTFW-ZPUKNBHHSA-N
XLogP5.39
TPSA113.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one?
The IUPAC name of (8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one (CID 162772619) is (8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one.
What is the SMILES notation for (8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one?
The canonical SMILES for (8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one is C[C@@H]1CC/C=C/C(=O)C(OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)O1.
What is the InChIKey of (8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one?
The InChIKey is DGGPBSJTDMFTFW-ZPUKNBHHSA-N. The full InChI is InChI=1S/C24H20F6N4O4/c1-13-7-5-6-10-17(35)22(24(28,29)30,36-12-14-8-3-2-4-9-14)21-34-33-20(38-21)18-16(31)11-15(23(25,26)27)19(32-18)37-13/h2-4,6,8-11,13H,5,7,12,31H2,1H3/b10-6+/t13-,22?/m1/s1.
What are the key properties of (8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one?
(8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one has a molecular weight of 542.44 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,12R)-17-amino-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-one is sourced from PubChem (CID 162772619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).