3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene

C23H26F2N4O3S — CID 142438600

IUPAC3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene
SMILESCC1CCCNc2cc(ccc2F)-c2nc(ncc2F)NC2=CC(CS(C)(=O)=O)=CC(C2)O1
InChIInChI=1S/C23H26F2N4O3S/c1-14-4-3-7-26-21-10-16(5-6-19(21)24)22-20(25)12-27-23(29-22)28-17-8-15(13-33(2,30)31)9-18(11-17)32-14/h5-6,8-10,12,14,18,26H,3-4,7,11,13H2,1-2H3,(H,27,28,29)
InChIKeyUQGIWJLOLAALGK-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.07
Rot. Bonds2

About 3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene

3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene (PubChem CID 142438600) has the molecular formula C23H26F2N4O3S and a molecular weight of 476.55 g/mol. Its IUPAC name is 3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene.

Molecular Properties

Compound Name3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene
PubChem CID142438600
Molecular FormulaC23H26F2N4O3S
Molecular Weight476.55 g/mol
Exact Mass476.17
IUPAC Name3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene
SMILESCC1CCCNc2cc(ccc2F)-c2nc(ncc2F)NC2=CC(CS(C)(=O)=O)=CC(C2)O1
InChIInChI=1S/C23H26F2N4O3S/c1-14-4-3-7-26-21-10-16(5-6-19(21)24)22-20(25)12-27-23(29-22)28-17-8-15(13-33(2,30)31)9-18(11-17)32-14/h5-6,8-10,12,14,18,26H,3-4,7,11,13H2,1-2H3,(H,27,28,29)
InChIKeyUQGIWJLOLAALGK-UHFFFAOYSA-N
XLogP4.07
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene?
The IUPAC name of 3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene (CID 142438600) is 3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene.
What is the SMILES notation for 3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene?
The canonical SMILES for 3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene is CC1CCCNc2cc(ccc2F)-c2nc(ncc2F)NC2=CC(CS(C)(=O)=O)=CC(C2)O1.
What is the InChIKey of 3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene?
The InChIKey is UQGIWJLOLAALGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3S/c1-14-4-3-7-26-21-10-16(5-6-19(21)24)22-20(25)12-27-23(29-22)28-17-8-15(13-33(2,30)31)9-18(11-17)32-14/h5-6,8-10,12,14,18,26H,3-4,7,11,13H2,1-2H3,(H,27,28,29).
What are the key properties of 3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene?
3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene has a molecular weight of 476.55 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,20-difluoro-14-methyl-10-(methylsulfonylmethyl)-13-oxa-5,7,18,25-tetrazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,19,21-octaene is sourced from PubChem (CID 142438600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).