(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(23),2(7),3,5,14,16,18(25),21-octaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane

C22H24F2N4O3S — CID 148844568

IUPAC(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(23),2(7),3,5,14,16,18(25),21-octaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)Cc1cc2cc(c1)OCCCCOc1cc(F)ccc1C1=C(F)C=NC(N1)N2
InChIInChI=1S/C22H24F2N4O3S/c1-32(25,29)13-14-8-16-11-17(9-14)30-6-2-3-7-31-20-10-15(23)4-5-18(20)21-19(24)12-26-22(27-16)28-21/h4-5,8-12,22,25,27-28H,2-3,6-7,13H2,1H3
InChIKeyYCXPWOLBHQTTJB-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.26
Rot. Bonds2

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

(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(23),2(7),3,5,14,16,18(25),21-octaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane (PubChem CID 148844568) has the molecular formula C22H24F2N4O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is (5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(23),2(7),3,5,14,16,18(25),21-octaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(23),2(7),3,5,14,16,18(25),21-octaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane
PubChem CID148844568
Molecular FormulaC22H24F2N4O3S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(23),2(7),3,5,14,16,18(25),21-octaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)Cc1cc2cc(c1)OCCCCOc1cc(F)ccc1C1=C(F)C=NC(N1)N2
InChIInChI=1S/C22H24F2N4O3S/c1-32(25,29)13-14-8-16-11-17(9-14)30-6-2-3-7-31-20-10-15(23)4-5-18(20)21-19(24)12-26-22(27-16)28-21/h4-5,8-12,22,25,27-28H,2-3,6-7,13H2,1H3
InChIKeyYCXPWOLBHQTTJB-UHFFFAOYSA-N
XLogP4.26
TPSA95.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(23),2(7),3,5,14,16,18(25),21-octaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of (5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(23),2(7),3,5,14,16,18(25),21-octaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane (CID 148844568) is (5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(23),2(7),3,5,14,16,18(25),21-octaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for (5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(23),2(7),3,5,14,16,18(25),21-octaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for (5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(23),2(7),3,5,14,16,18(25),21-octaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)Cc1cc2cc(c1)OCCCCOc1cc(F)ccc1C1=C(F)C=NC(N1)N2.
What is the InChIKey of (5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(23),2(7),3,5,14,16,18(25),21-octaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane?
The InChIKey is YCXPWOLBHQTTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c1-32(25,29)13-14-8-16-11-17(9-14)30-6-2-3-7-31-20-10-15(23)4-5-18(20)21-19(24)12-26-22(27-16)28-21/h4-5,8-12,22,25,27-28H,2-3,6-7,13H2,1H3.
What are the key properties of (5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(23),2(7),3,5,14,16,18(25),21-octaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane?
(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(23),2(7),3,5,14,16,18(25),21-octaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane has a molecular weight of 462.52 g/mol, XLogP of 4.26, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(23),2(7),3,5,14,16,18(25),21-octaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 148844568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).