5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene

C22H21F2N3O2S — CID 135336042

IUPAC5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene
SMILESCSCc1cc2cc(c1)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2
InChIInChI=1S/C22H21F2N3O2S/c1-30-13-14-8-16-11-17(9-14)28-6-2-3-7-29-20-10-15(23)4-5-18(20)21-19(24)12-25-22(26-16)27-21/h4-5,8-12H,2-3,6-7,13H2,1H3,(H,25,26,27)
InChIKeyXPSYSMHJGZCBCV-UHFFFAOYSA-N
MW429.49 g/mol
LogP5.58
Rot. Bonds2

About 5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene

5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene (PubChem CID 135336042) has the molecular formula C22H21F2N3O2S and a molecular weight of 429.49 g/mol. Its IUPAC name is 5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene.

Molecular Properties

Compound Name5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene
PubChem CID135336042
Molecular FormulaC22H21F2N3O2S
Molecular Weight429.49 g/mol
Exact Mass429.13
IUPAC Name5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene
SMILESCSCc1cc2cc(c1)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2
InChIInChI=1S/C22H21F2N3O2S/c1-30-13-14-8-16-11-17(9-14)28-6-2-3-7-29-20-10-15(23)4-5-18(20)21-19(24)12-25-22(26-16)27-21/h4-5,8-12H,2-3,6-7,13H2,1H3,(H,25,26,27)
InChIKeyXPSYSMHJGZCBCV-UHFFFAOYSA-N
XLogP5.58
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene with MolForge

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Related Compounds

5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,23-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene
CID 118442147
tert-butyl N-[(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-methyl-oxo-λ6-sulfanylidene]carbamate
CID 175882306
[(5,23-difluoro-8,10,13-trioxa-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-methyl-λ4-sulfanylidene]azanium
CID 140915302
5,23-difluoro-16-(methylsulfinylmethyl)-8-oxa-13,19,21,24-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14(25),15,17,20,22-nonaene
CID 129023608
(5,23-difluoro-8-oxa-13,19,21,24-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14(25),15,17,20,22-nonaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane
CID 129023112
tert-butyl N-[(2S)-1-[[(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-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 175882357
(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
[[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol
CID 155052109
5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
CID 129023409
tert-butyl N-[(3,19-difluoro-13,17-dioxa-5,7,24-triazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(22),2(24),3,5,8(23),9,11,18,20-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 146555357
tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 178182294
tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate
CID 118442351

Frequently Asked Questions

What is the IUPAC name of 5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene?
The IUPAC name of 5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene (CID 135336042) is 5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene.
What is the SMILES notation for 5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene?
The canonical SMILES for 5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene is CSCc1cc2cc(c1)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2.
What is the InChIKey of 5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene?
The InChIKey is XPSYSMHJGZCBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2S/c1-30-13-14-8-16-11-17(9-14)28-6-2-3-7-29-20-10-15(23)4-5-18(20)21-19(24)12-25-22(26-16)27-21/h4-5,8-12H,2-3,6-7,13H2,1H3,(H,25,26,27).
What are the key properties of 5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene?
5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene has a molecular weight of 429.49 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,23-difluoro-16-(methylsulfanylmethyl)-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-nonaene is sourced from PubChem (CID 135336042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).