5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one

C22H24N6O4S — CID 170667494

IUPAC5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cnn(c1)CC(=O)N1CCCC(C1)O2
InChIInChI=1S/C22H24N6O4S/c1-14-5-3-6-15(2)21(14)18-9-19-25-22(24-18)26-33(30,31)17-10-23-28(12-17)13-20(29)27-8-4-7-16(11-27)32-19/h3,5-6,9-10,12,16H,4,7-8,11,13H2,1-2H3,(H,24,25,26)
InChIKeyJEIJFDKHBKXREO-UHFFFAOYSA-N
MW468.54 g/mol
LogP2.14
Rot. Bonds1

About 5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one

5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one (PubChem CID 170667494) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one
PubChem CID170667494
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cnn(c1)CC(=O)N1CCCC(C1)O2
InChIInChI=1S/C22H24N6O4S/c1-14-5-3-6-15(2)21(14)18-9-19-25-22(24-18)26-33(30,31)17-10-23-28(12-17)13-20(29)27-8-4-7-16(11-27)32-19/h3,5-6,9-10,12,16H,4,7-8,11,13H2,1-2H3,(H,24,25,26)
InChIKeyJEIJFDKHBKXREO-UHFFFAOYSA-N
XLogP2.14
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one with MolForge

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Related Compounds

(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
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
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
12-(2,6-dimethylphenyl)-8,8-dioxo-18-(pyridin-2-ylmethyl)-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 167013855
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
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
(15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-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 174168486
(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
(16R,20S)-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 163246192
(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
12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.018,23]octacosa-3(28),4,6,10,12,14(27),18,20,22-nonaen-2-one
CID 163246184
(3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
CID 170541253

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one?
The IUPAC name of 5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one (CID 170667494) is 5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one.
What is the SMILES notation for 5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one?
The canonical SMILES for 5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cnn(c1)CC(=O)N1CCCC(C1)O2.
What is the InChIKey of 5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one?
The InChIKey is JEIJFDKHBKXREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-14-5-3-6-15(2)21(14)18-9-19-25-22(24-18)26-33(30,31)17-10-23-28(12-17)13-20(29)27-8-4-7-16(11-27)32-19/h3,5-6,9-10,12,16H,4,7-8,11,13H2,1-2H3,(H,24,25,26).
What are the key properties of 5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one?
5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one has a molecular weight of 468.54 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one is sourced from PubChem (CID 170667494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).