10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one

C23H22F2N2O5S — CID 118137784

IUPAC10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
SMILESCn1cc2c(cc1=O)OCCCCc1cc(F)cc(F)c1Oc1ncc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C23H22F2N2O5S/c1-27-12-18-17-7-14(13-33(2,29)30)11-26-23(17)32-22-15(8-16(24)9-19(22)25)5-3-4-6-31-20(18)10-21(27)28/h7-12H,3-6,13H2,1-2H3
InChIKeyWHVZTSBJBJFMJB-UHFFFAOYSA-N
MW476.50 g/mol
LogP3.78
Rot. Bonds2

About 10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one

10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one (PubChem CID 118137784) has the molecular formula C23H22F2N2O5S and a molecular weight of 476.50 g/mol. Its IUPAC name is 10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one.

Molecular Properties

Compound Name10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
PubChem CID118137784
Molecular FormulaC23H22F2N2O5S
Molecular Weight476.50 g/mol
Exact Mass476.12
IUPAC Name10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
SMILESCn1cc2c(cc1=O)OCCCCc1cc(F)cc(F)c1Oc1ncc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C23H22F2N2O5S/c1-27-12-18-17-7-14(13-33(2,29)30)11-26-23(17)32-22-15(8-16(24)9-19(22)25)5-3-4-6-31-20(18)10-21(27)28/h7-12H,3-6,13H2,1-2H3
InChIKeyWHVZTSBJBJFMJB-UHFFFAOYSA-N
XLogP3.78
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one with MolForge

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Related Compounds

N-(10,12-difluoro-23-methyl-22-oxo-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-4-yl)ethanesulfonamide
CID 118138005
12-Chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
CID 118137754
12-Chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
CID 118137765
N-[6-(2,4-difluorophenoxy)-5-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-3-pyridinyl]ethanesulfonamide
CID 137635588
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 118116641
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 118116823
US10023592, Example 338
CID 118022290
Propan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 59856732
5-[6-(2,4-Difluorophenoxy)-4-(methylsulfonylmethyl)-2-pyridinyl]-1,3-dimethylpyridin-2-one
CID 118028183
5-(5-Ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one
CID 118137740
4-Amino-10,12-difluoro-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
CID 118137773
5-[2-[2,4-Difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one
CID 118137862

Frequently Asked Questions

What is the IUPAC name of 10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
The IUPAC name of 10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one (CID 118137784) is 10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one.
What is the SMILES notation for 10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
The canonical SMILES for 10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one is Cn1cc2c(cc1=O)OCCCCc1cc(F)cc(F)c1Oc1ncc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
The InChIKey is WHVZTSBJBJFMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O5S/c1-27-12-18-17-7-14(13-33(2,29)30)11-26-23(17)32-22-15(8-16(24)9-19(22)25)5-3-4-6-31-20(18)10-21(27)28/h7-12H,3-6,13H2,1-2H3.
What are the key properties of 10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one has a molecular weight of 476.50 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one is sourced from PubChem (CID 118137784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).