(3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane

C24H26F2N4O3S — CID 142438646

IUPAC(3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)Cc1cc2nc(c1)OC(C)CCCCOc1cc(ccc1F)-c1cc(ncc1F)N2
InChIInChI=1S/C24H26F2N4O3S/c1-15-5-3-4-8-32-21-11-17(6-7-19(21)25)18-12-22(28-13-20(18)26)29-23-9-16(14-34(2,27)31)10-24(30-23)33-15/h6-7,9-13,15,27H,3-5,8,14H2,1-2H3,(H,28,29,30)
InChIKeyPNTIQUVOCFFKKI-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.67
Rot. Bonds2

About (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane

(3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane (PubChem CID 142438646) has the molecular formula C24H26F2N4O3S and a molecular weight of 488.56 g/mol. Its IUPAC name is (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name(3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane
PubChem CID142438646
Molecular FormulaC24H26F2N4O3S
Molecular Weight488.56 g/mol
Exact Mass488.17
IUPAC Name(3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)Cc1cc2nc(c1)OC(C)CCCCOc1cc(ccc1F)-c1cc(ncc1F)N2
InChIInChI=1S/C24H26F2N4O3S/c1-15-5-3-4-8-32-21-11-17(6-7-19(21)25)18-12-22(28-13-20(18)26)29-23-9-16(14-34(2,27)31)10-24(30-23)33-15/h6-7,9-13,15,27H,3-5,8,14H2,1-2H3,(H,28,29,30)
InChIKeyPNTIQUVOCFFKKI-UHFFFAOYSA-N
XLogP5.67
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane (CID 142438646) is (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)Cc1cc2nc(c1)OC(C)CCCCOc1cc(ccc1F)-c1cc(ncc1F)N2.
What is the InChIKey of (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane?
The InChIKey is PNTIQUVOCFFKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3S/c1-15-5-3-4-8-32-21-11-17(6-7-19(21)25)18-12-22(28-13-20(18)26)29-23-9-16(14-34(2,27)31)10-24(30-23)33-15/h6-7,9-13,15,27H,3-5,8,14H2,1-2H3,(H,28,29,30).
What are the key properties of (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane?
(3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane has a molecular weight of 488.56 g/mol, XLogP of 5.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 142438646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).