(5,23-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 135336050

About (5,23-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

(5,23-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 135336050) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 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(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-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(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane
• PubChem CID: 135336050
• Molecular Formula: C22H23F2N5O2S
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.15
• IUPAC Name: (5,23-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)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2)=N[H]
• InChI: InChI=1S/C22H23F2N5O2S/c1-32(25,26)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)12-27-22(28-16)29-21/h4-5,8-12,25-26H,2-3,6-7,13H2,1H3,(H,27,28,29)
• InChIKey: HASNZZTVQOLZGN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 103.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-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(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane (CID 135336050) is (5,23-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 (5,23-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 (5,23-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)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2)=N[H].

What is the InChIKey of (5,23-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 HASNZZTVQOLZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-32(25,26)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)12-27-22(28-16)29-21/h4-5,8-12,25-26H,2-3,6-7,13H2,1H3,(H,27,28,29).

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(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-λ6-sulfane?

(5,23-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 (5,23-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 135336050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).