(5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane

C20H18F2N4O3S — CID 118437198

IUPAC(5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)Cc1cc2nc(c1)OCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C20H18F2N4O3S/c1-30(23,27)11-12-6-19-25-18-9-15(16(22)10-24-18)14-3-2-13(21)8-17(14)28-4-5-29-20(7-12)26-19/h2-3,6-10,23H,4-5,11H2,1H3,(H,24,25,26)
InChIKeyJVGAWBKSAJVUNZ-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.11
Rot. Bonds2

About (5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane

(5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane (PubChem CID 118437198) has the molecular formula C20H18F2N4O3S and a molecular weight of 432.45 g/mol. Its IUPAC name is (5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name(5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane
PubChem CID118437198
Molecular FormulaC20H18F2N4O3S
Molecular Weight432.45 g/mol
Exact Mass432.11
IUPAC Name(5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)Cc1cc2nc(c1)OCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C20H18F2N4O3S/c1-30(23,27)11-12-6-19-25-18-9-15(16(22)10-24-18)14-3-2-13(21)8-17(14)28-4-5-29-20(7-12)26-19/h2-3,6-10,23H,4-5,11H2,1H3,(H,24,25,26)
InChIKeyJVGAWBKSAJVUNZ-UHFFFAOYSA-N
XLogP4.11
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of (5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane (CID 118437198) is (5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for (5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for (5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)Cc1cc2nc(c1)OCCOc1cc(F)ccc1-c1cc(ncc1F)N2.
What is the InChIKey of (5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane?
The InChIKey is JVGAWBKSAJVUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3S/c1-30(23,27)11-12-6-19-25-18-9-15(16(22)10-24-18)14-3-2-13(21)8-17(14)28-4-5-29-20(7-12)26-19/h2-3,6-10,23H,4-5,11H2,1H3,(H,24,25,26).
What are the key properties of (5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane?
(5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane has a molecular weight of 432.45 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 118437198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).