16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

C23H27N7O5S — CID 122472087

IUPAC16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)(=O)CCCn2cc(cn2)-c2cccc1n2
InChIInChI=1S/C23H27N7O5S/c31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-36(33,34)12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-35-10-6-17/h1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31)
InChIKeyWNIHRLHFZDFIJN-UHFFFAOYSA-N
MW513.58 g/mol
LogP1.29
Rot. Bonds1

About 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (PubChem CID 122472087) has the molecular formula C23H27N7O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.

Molecular Properties

Compound Name16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
PubChem CID122472087
Molecular FormulaC23H27N7O5S
Molecular Weight513.58 g/mol
Exact Mass513.18
IUPAC Name16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)(=O)CCCn2cc(cn2)-c2cccc1n2
InChIInChI=1S/C23H27N7O5S/c31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-36(33,34)12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-35-10-6-17/h1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31)
InChIKeyWNIHRLHFZDFIJN-UHFFFAOYSA-N
XLogP1.29
TPSA150.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The IUPAC name of 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (CID 122472087) is 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.
What is the SMILES notation for 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The canonical SMILES for 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)(=O)CCCn2cc(cn2)-c2cccc1n2.
What is the InChIKey of 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The InChIKey is WNIHRLHFZDFIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O5S/c31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-36(33,34)12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-35-10-6-17/h1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31).
What are the key properties of 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione has a molecular weight of 513.58 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is sourced from PubChem (CID 122472087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).