(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

C31H28F3N5O4S — CID 170403148

IUPAC(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N[C@@H]1CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]1O2
InChIInChI=1S/C31H28F3N5O4S/c1-18-5-3-6-19(2)28(18)24-14-27-37-30(36-24)38-44(41,42)23-8-4-7-21(13-23)29(40)35-25-16-39(17-26(25)43-27)15-20-9-11-22(12-10-20)31(32,33)34/h3-14,25-26H,15-17H2,1-2H3,(H,35,40)(H,36,37,38)/t25-,26-/m1/s1
InChIKeyDNICUMYJDPSHPJ-CLJLJLNGSA-N
MW623.66 g/mol
LogP4.96
Rot. Bonds3

About (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

(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 (PubChem CID 170403148) has the molecular formula C31H28F3N5O4S and a molecular weight of 623.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170403148
Molecular FormulaC31H28F3N5O4S
Molecular Weight623.66 g/mol
Exact Mass623.18
IUPAC Name(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N[C@@H]1CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]1O2
InChIInChI=1S/C31H28F3N5O4S/c1-18-5-3-6-19(2)28(18)24-14-27-37-30(36-24)38-44(41,42)23-8-4-7-21(13-23)29(40)35-25-16-39(17-26(25)43-27)15-20-9-11-22(12-10-20)31(32,33)34/h3-14,25-26H,15-17H2,1-2H3,(H,35,40)(H,36,37,38)/t25-,26-/m1/s1
InChIKeyDNICUMYJDPSHPJ-CLJLJLNGSA-N
XLogP4.96
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.66
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(3R,7R)-19-(2,6-dimethylphenyl)-5-fluoro-15,15-dioxo-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 170411906
(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
(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
(10R)-10,12-dibenzyl-6-(2,6-dimethylphenyl)-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 163244938
(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
17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide
CID 174169279
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
(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
(16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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 163246063
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
(10S)-10-[(3,3-dimethylbutylamino)methyl]-6-(2,6-dimethylphenyl)-12-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 171464500
12-(2,6-dimethylphenyl)-18-(3-methylbutyl)-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 170667320

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N[C@@H]1CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]1O2.
What is the InChIKey of (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?
The InChIKey is DNICUMYJDPSHPJ-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H28F3N5O4S/c1-18-5-3-6-19(2)28(18)24-14-27-37-30(36-24)38-44(41,42)23-8-4-7-21(13-23)29(40)35-25-16-39(17-26(25)43-27)15-20-9-11-22(12-10-20)31(32,33)34/h3-14,25-26H,15-17H2,1-2H3,(H,35,40)(H,36,37,38)/t25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 623.66 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170403148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).