16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one

C23H26N4O4S — CID 166050735

IUPAC16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one
SMILESCC(C)c1cccc2c1CC(=O)NS(=O)(=O)c1ccn(n1)C(C)(C)COc1cc-2ccn1
InChIInChI=1S/C23H26N4O4S/c1-15(2)17-6-5-7-18-16-8-10-24-21(12-16)31-14-23(3,4)27-11-9-22(25-27)32(29,30)26-20(28)13-19(17)18/h5-12,15H,13-14H2,1-4H3,(H,26,28)
InChIKeyUJCQXYBWEYGPSL-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.24
Rot. Bonds1

About 16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one

16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one (PubChem CID 166050735) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one.

Molecular Properties

Compound Name16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one
PubChem CID166050735
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one
SMILESCC(C)c1cccc2c1CC(=O)NS(=O)(=O)c1ccn(n1)C(C)(C)COc1cc-2ccn1
InChIInChI=1S/C23H26N4O4S/c1-15(2)17-6-5-7-18-16-8-10-24-21(12-16)31-14-23(3,4)27-11-9-22(25-27)32(29,30)26-20(28)13-19(17)18/h5-12,15H,13-14H2,1-4H3,(H,26,28)
InChIKeyUJCQXYBWEYGPSL-UHFFFAOYSA-N
XLogP3.24
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one?
The IUPAC name of 16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one (CID 166050735) is 16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one.
What is the SMILES notation for 16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one?
The canonical SMILES for 16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one is CC(C)c1cccc2c1CC(=O)NS(=O)(=O)c1ccn(n1)C(C)(C)COc1cc-2ccn1.
What is the InChIKey of 16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one?
The InChIKey is UJCQXYBWEYGPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-15(2)17-6-5-7-18-16-8-10-24-21(12-16)31-14-23(3,4)27-11-9-22(25-27)32(29,30)26-20(28)13-19(17)18/h5-12,15H,13-14H2,1-4H3,(H,26,28).
What are the key properties of 16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one?
16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one has a molecular weight of 454.55 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,15,20,24-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one is sourced from PubChem (CID 166050735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).