(6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane

C22H23F2N5O2S — CID 135283319

IUPAC(6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane
SMILES[H]N=S(C)(Cc1cc2cc(c1)OCCCCOc1c(F)cccc1-c1nc(ncc1F)N2)=N[H]
InChIInChI=1S/C22H23F2N5O2S/c1-32(25,26)13-14-9-15-11-16(10-14)30-7-2-3-8-31-21-17(5-4-6-18(21)23)20-19(24)12-27-22(28-15)29-20/h4-6,9-12,25-26H,2-3,7-8,13H2,1H3,(H,27,28,29)
InChIKeyDBOXIXXMMCQDIQ-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.53
Rot. Bonds2

About (6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane

(6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane (PubChem CID 135283319) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is (6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane.

Molecular Properties

Compound Name(6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane
PubChem CID135283319
Molecular FormulaC22H23F2N5O2S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name(6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane
SMILES[H]N=S(C)(Cc1cc2cc(c1)OCCCCOc1c(F)cccc1-c1nc(ncc1F)N2)=N[H]
InChIInChI=1S/C22H23F2N5O2S/c1-32(25,26)13-14-9-15-11-16(10-14)30-7-2-3-8-31-21-17(5-4-6-18(21)23)20-19(24)12-27-22(28-15)29-20/h4-6,9-12,25-26H,2-3,7-8,13H2,1H3,(H,27,28,29)
InChIKeyDBOXIXXMMCQDIQ-UHFFFAOYSA-N
XLogP5.53
TPSA103.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane?
The IUPAC name of (6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane (CID 135283319) is (6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane.
What is the SMILES notation for (6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane?
The canonical SMILES for (6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane is [H]N=S(C)(Cc1cc2cc(c1)OCCCCOc1c(F)cccc1-c1nc(ncc1F)N2)=N[H].
What is the InChIKey of (6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane?
The InChIKey is DBOXIXXMMCQDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-32(25,26)13-14-9-15-11-16(10-14)30-7-2-3-8-31-21-17(5-4-6-18(21)23)20-19(24)12-27-22(28-15)29-20/h4-6,9-12,25-26H,2-3,7-8,13H2,1H3,(H,27,28,29).
What are the key properties of (6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane?
(6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane has a molecular weight of 459.52 g/mol, XLogP of 5.53, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane is sourced from PubChem (CID 135283319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).