(3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one

C29H25F3N6O4S — CID 163243803

IUPAC(3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N[C@@H]1CN(c3ccc(C(F)(F)F)cn3)C[C@H]1O2
InChIInChI=1S/C29H25F3N6O4S/c1-16-5-3-6-17(2)26(16)21-12-25-36-28(35-21)37-43(40,41)20-8-4-7-18(11-20)27(39)34-22-14-38(15-23(22)42-25)24-10-9-19(13-33-24)29(30,31)32/h3-13,22-23H,14-15H2,1-2H3,(H,34,39)(H,35,36,37)/t22-,23-/m1/s1
InChIKeyIIUFJBUMAXCCNF-DHIUTWEWSA-N
MW610.62 g/mol
LogP4.35
Rot. Bonds2

About (3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one

(3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one (PubChem CID 163243803) has the molecular formula C29H25F3N6O4S and a molecular weight of 610.62 g/mol. Its IUPAC name is (3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one.

Molecular Properties

Compound Name(3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one
PubChem CID163243803
Molecular FormulaC29H25F3N6O4S
Molecular Weight610.62 g/mol
Exact Mass610.16
IUPAC Name(3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N[C@@H]1CN(c3ccc(C(F)(F)F)cn3)C[C@H]1O2
InChIInChI=1S/C29H25F3N6O4S/c1-16-5-3-6-17(2)26(16)21-12-25-36-28(35-21)37-43(40,41)20-8-4-7-18(11-20)27(39)34-22-14-38(15-23(22)42-25)24-10-9-19(13-33-24)29(30,31)32/h3-13,22-23H,14-15H2,1-2H3,(H,34,39)(H,35,36,37)/t22-,23-/m1/s1
InChIKeyIIUFJBUMAXCCNF-DHIUTWEWSA-N
XLogP4.35
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one with MolForge

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Related Compounds

(3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one
CID 170403148
(3R)-17-(2,6-dimethylphenyl)-13,13-dioxo-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one
CID 163246134
6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-phenyl-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 171465288
(16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen
CID 163245933
(10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 170403539
12-(2,6-dimethylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 169096468
18-(2,6-dimethylphenyl)-14,14-dioxospiro[2-oxa-14λ6-thia-7,15,17,20-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),9(21),10,12,16,18-hexaene-4,1'-cyclopropane]-8-one
CID 170667275
18-(cyclopropylmethyl)-12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 170667344
6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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 163244883
(16R,20R)-12-(2,6-dimethylphenyl)-8,8-dioxo-20-propan-2-yl-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 163246205
17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen
CID 163246232
tert-butyl (3R,7R)-19-(2,6-dimethylphenyl)-20-methyl-9,15,15-trioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaene-5-carboxylate
CID 163243076

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one?
The IUPAC name of (3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one (CID 163243803) is (3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one.
What is the SMILES notation for (3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one?
The canonical SMILES for (3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N[C@@H]1CN(c3ccc(C(F)(F)F)cn3)C[C@H]1O2.
What is the InChIKey of (3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one?
The InChIKey is IIUFJBUMAXCCNF-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H25F3N6O4S/c1-16-5-3-6-17(2)26(16)21-12-25-36-28(35-21)37-43(40,41)20-8-4-7-18(11-20)27(39)34-22-14-38(15-23(22)42-25)24-10-9-19(13-33-24)29(30,31)32/h3-13,22-23H,14-15H2,1-2H3,(H,34,39)(H,35,36,37)/t22-,23-/m1/s1.
What are the key properties of (3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one?
(3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one has a molecular weight of 610.62 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-19-(2,6-dimethylphenyl)-15,15-dioxo-5-[5-(trifluoromethyl)-2-pyridinyl]-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one is sourced from PubChem (CID 163243803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).