5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one

C23H24F2N4O4S — CID 172676959

IUPAC5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-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)c1c(F)ccc2c1CC(=O)NS(=O)(=O)c1cn(nc1F)C(C)(C)COc1cc-2ccn1
InChIInChI=1S/C23H24F2N4O4S/c1-13(2)21-16-10-19(30)28-34(31,32)18-11-29(27-22(18)25)23(3,4)12-33-20-9-14(7-8-26-20)15(16)5-6-17(21)24/h5-9,11,13H,10,12H2,1-4H3,(H,28,30)
InChIKeyITMGDDOSMDGHTK-UHFFFAOYSA-N
MW490.53 g/mol
LogP3.52
Rot. Bonds1

About 5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one

5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-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 172676959) has the molecular formula C23H24F2N4O4S and a molecular weight of 490.53 g/mol. Its IUPAC name is 5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-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 Name5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one
PubChem CID172676959
Molecular FormulaC23H24F2N4O4S
Molecular Weight490.53 g/mol
Exact Mass490.15
IUPAC Name5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-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)c1c(F)ccc2c1CC(=O)NS(=O)(=O)c1cn(nc1F)C(C)(C)COc1cc-2ccn1
InChIInChI=1S/C23H24F2N4O4S/c1-13(2)21-16-10-19(30)28-34(31,32)18-11-29(27-22(18)25)23(3,4)12-33-20-9-14(7-8-26-20)15(16)5-6-17(21)24/h5-9,11,13H,10,12H2,1-4H3,(H,28,30)
InChIKeyITMGDDOSMDGHTK-UHFFFAOYSA-N
XLogP3.52
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-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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Related Compounds

3-(4-((1H-pyrazol-1-yl)methyl)-2-(2-(naphthalen-2-yl)ethoxy)phenyl)-N-(pyridin-3-ylsulfonyl)propanamide
CID 23017606
16,16-Dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11lambda6-thia-10,14,15,20-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one
CID 156107002
13-Fluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11lambda6-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 156107053
13-Methoxy-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11lambda6-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 156107061
4-Fluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11lambda6-thia-10,14,15,20-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one
CID 156107062
3,4,13-Trifluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11lambda6-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 156107070
11,11-Dioxo-6-propan-2-ylspiro[18-oxa-11lambda6-thia-10,14,15,20-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaene-16,1'-cyclopropane]-9-one
CID 156107072
3,4-Difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11lambda6-thia-10,14,15,20-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one
CID 156107073
4,5-Difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11lambda6-thia-10,14,15,20-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2,4,6,12(24),13,19,21-octaen-9-one
CID 156107085
US11530200, Example 18
CID 155464079
US11530200, Example 10
CID 155464361
US11530200, Example 4
CID 153337694

Frequently Asked Questions

What is the IUPAC name of 5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-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 5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one (CID 172676959) is 5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-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 5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-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 5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-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)c1c(F)ccc2c1CC(=O)NS(=O)(=O)c1cn(nc1F)C(C)(C)COc1cc-2ccn1.
What is the InChIKey of 5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-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 ITMGDDOSMDGHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O4S/c1-13(2)21-16-10-19(30)28-34(31,32)18-11-29(27-22(18)25)23(3,4)12-33-20-9-14(7-8-26-20)15(16)5-6-17(21)24/h5-9,11,13H,10,12H2,1-4H3,(H,28,30).
What are the key properties of 5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-tetrazatetracyclo[17.3.1.112,15.02,7]tetracosa-1(23),2(7),3,5,12(24),13,19,21-octaen-9-one?
5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-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 490.53 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-difluoro-16,16-dimethyl-11,11-dioxo-6-propan-2-yl-18-oxa-11λ6-thia-10,14,15,20-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 172676959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).