(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

C22H23F2N5O2S — CID 129023112

IUPAC(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
SMILES[H]N=S(C)(=O)Cc1cc2cc(c1)Nc1ncc(F)c(n1)-c1ccc(F)cc1OCCCCN2
InChIInChI=1S/C22H23F2N5O2S/c1-32(25,30)13-14-8-16-11-17(9-14)28-22-27-12-19(24)21(29-22)18-5-4-15(23)10-20(18)31-7-3-2-6-26-16/h4-5,8-12,25-26H,2-3,6-7,13H2,1H3,(H,27,28,29)
InChIKeyXFOUDHUJONLEGT-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.93
Rot. Bonds2

About (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

(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 (PubChem CID 129023112) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129023112
Molecular FormulaC22H23F2N5O2S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name(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
SMILES[H]N=S(C)(=O)Cc1cc2cc(c1)Nc1ncc(F)c(n1)-c1ccc(F)cc1OCCCCN2
InChIInChI=1S/C22H23F2N5O2S/c1-32(25,30)13-14-8-16-11-17(9-14)28-22-27-12-19(24)21(29-22)18-5-4-15(23)10-20(18)31-7-3-2-6-26-16/h4-5,8-12,25-26H,2-3,6-7,13H2,1H3,(H,27,28,29)
InChIKeyXFOUDHUJONLEGT-UHFFFAOYSA-N
XLogP4.93
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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(16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]N=S(C)(=O)Cc1cc2cc(c1)Nc1ncc(F)c(n1)-c1ccc(F)cc1OCCCCN2.
What is the InChIKey of (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?
The InChIKey is XFOUDHUJONLEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-32(25,30)13-14-8-16-11-17(9-14)28-22-27-12-19(24)21(29-22)18-5-4-15(23)10-20(18)31-7-3-2-6-26-16/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-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?
(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 has a molecular weight of 459.52 g/mol, XLogP of 4.93, 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-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 is sourced from PubChem (CID 129023112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).