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

C22H22F2N4O2S — CID 129023608

IUPAC5,23-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
SMILESCS(=O)Cc1cc2cc(c1)Nc1ncc(F)c(n1)-c1ccc(F)cc1OCCCCN2
InChIInChI=1S/C22H22F2N4O2S/c1-31(29)13-14-8-16-11-17(9-14)27-22-26-12-19(24)21(28-22)18-5-4-15(23)10-20(18)30-7-3-2-6-25-16/h4-5,8-12,25H,2-3,6-7,13H2,1H3,(H,26,27,28)
InChIKeyMQQTUYILAMXWFD-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.63
Rot. Bonds2

About 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

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 (PubChem CID 129023608) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,23-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
PubChem CID129023608
Molecular FormulaC22H22F2N4O2S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name5,23-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
SMILESCS(=O)Cc1cc2cc(c1)Nc1ncc(F)c(n1)-c1ccc(F)cc1OCCCCN2
InChIInChI=1S/C22H22F2N4O2S/c1-31(29)13-14-8-16-11-17(9-14)27-22-26-12-19(24)21(28-22)18-5-4-15(23)10-20(18)30-7-3-2-6-25-16/h4-5,8-12,25H,2-3,6-7,13H2,1H3,(H,26,27,28)
InChIKeyMQQTUYILAMXWFD-UHFFFAOYSA-N
XLogP4.63
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
[(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-(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
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
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-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
CID 129022752
[[(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-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 155263646
5,22-difluoro-15-(methylsulfonylmethyl)-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-nonaene
CID 118442163
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)Cc1cc2cc(c1)Nc1ncc(F)c(n1)-c1ccc(F)cc1OCCCCN2.
What is the InChIKey of 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?
The InChIKey is MQQTUYILAMXWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-31(29)13-14-8-16-11-17(9-14)27-22-26-12-19(24)21(28-22)18-5-4-15(23)10-20(18)30-7-3-2-6-25-16/h4-5,8-12,25H,2-3,6-7,13H2,1H3,(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 444.51 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129023608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).