6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one

C25H24F3N5O4S — CID 163243272

IUPAC6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
SMILESCc1ccccc1-c1nc2nc(c1C(F)(F)F)OCC1CN(C)CCN1C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C25H24F3N5O4S/c1-15-6-3-4-9-19(15)21-20(25(26,27)28)22-30-24(29-21)31-38(35,36)18-8-5-7-16(12-18)23(34)33-11-10-32(2)13-17(33)14-37-22/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,29,30,31)
InChIKeyVKJOQAOMFYJRCT-UHFFFAOYSA-N
MW547.56 g/mol
LogP3.42
Rot. Bonds1

About 6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one

6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one (PubChem CID 163243272) has the molecular formula C25H24F3N5O4S and a molecular weight of 547.56 g/mol. Its IUPAC name is 6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one.

Molecular Properties

Compound Name6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
PubChem CID163243272
Molecular FormulaC25H24F3N5O4S
Molecular Weight547.56 g/mol
Exact Mass547.15
IUPAC Name6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
SMILESCc1ccccc1-c1nc2nc(c1C(F)(F)F)OCC1CN(C)CCN1C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C25H24F3N5O4S/c1-15-6-3-4-9-19(15)21-20(25(26,27)28)22-30-24(29-21)31-38(35,36)18-8-5-7-16(12-18)23(34)33-11-10-32(2)13-17(33)14-37-22/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,29,30,31)
InChIKeyVKJOQAOMFYJRCT-UHFFFAOYSA-N
XLogP3.42
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one with MolForge

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Related Compounds

(8R)-13-(2,6-dimethylphenyl)-6-methyl-17,17-dioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 163246268
12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one
CID 163242974
(8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyrimidin-2-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 170667311
(8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 170667413
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(3-methoxycyclobutyl)-7-methyl-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170417320
tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate
CID 170667331
12-(2,6-dimethylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 170667340
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-methyl-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170422505
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170419861
(11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
CID 170402136
tert-butyl N-[2-[6-(2,6-dimethylphenyl)-7-methyl-2,2,14-trioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-13-yl]spiro[3.3]heptan-6-yl]carbamate
CID 170417232
(8R)-6-(2-bicyclo[2.2.2]oct-5-enylmethyl)-13-(2,6-dimethylphenyl)-17,17-dioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 170667464

Frequently Asked Questions

What is the IUPAC name of 6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
The IUPAC name of 6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one (CID 163243272) is 6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one.
What is the SMILES notation for 6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
The canonical SMILES for 6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one is Cc1ccccc1-c1nc2nc(c1C(F)(F)F)OCC1CN(C)CCN1C(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of 6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
The InChIKey is VKJOQAOMFYJRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O4S/c1-15-6-3-4-9-19(15)21-20(25(26,27)28)22-30-24(29-21)31-38(35,36)18-8-5-7-16(12-18)23(34)33-11-10-32(2)13-17(33)14-37-22/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,29,30,31).
What are the key properties of 6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one has a molecular weight of 547.56 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one is sourced from PubChem (CID 163243272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).