15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione

C23H26N6O4S — CID 153132854

IUPAC15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)CCn2ccc(c2)-c2cccc1n2
InChIInChI=1S/C23H26N6O4S/c30-22-19-3-1-2-18(25-19)16-4-8-28(14-16)9-13-34(32)12-7-24-23(31)21-20(26-22)15-29(27-21)17-5-10-33-11-6-17/h1-4,8,14-15,17H,5-7,9-13H2,(H,24,31)(H,26,30)
InChIKeyVXBUFWQNCCDBAK-UHFFFAOYSA-N
MW482.57 g/mol
LogP1.84
Rot. Bonds1

About 15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione

15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione (PubChem CID 153132854) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is 15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione.

Molecular Properties

Compound Name15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione
PubChem CID153132854
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)CCn2ccc(c2)-c2cccc1n2
InChIInChI=1S/C23H26N6O4S/c30-22-19-3-1-2-18(25-19)16-4-8-28(14-16)9-13-34(32)12-7-24-23(31)21-20(26-22)15-29(27-21)17-5-10-33-11-6-17/h1-4,8,14-15,17H,5-7,9-13H2,(H,24,31)(H,26,30)
InChIKeyVXBUFWQNCCDBAK-UHFFFAOYSA-N
XLogP1.84
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione?
The IUPAC name of 15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione (CID 153132854) is 15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione.
What is the SMILES notation for 15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione?
The canonical SMILES for 15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione is O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)CCn2ccc(c2)-c2cccc1n2.
What is the InChIKey of 15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione?
The InChIKey is VXBUFWQNCCDBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c30-22-19-3-1-2-18(25-19)16-4-8-28(14-16)9-13-34(32)12-7-24-23(31)21-20(26-22)15-29(27-21)17-5-10-33-11-6-17/h1-4,8,14-15,17H,5-7,9-13H2,(H,24,31)(H,26,30).
What are the key properties of 15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione?
15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione has a molecular weight of 482.57 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(oxan-4-yl)-8-oxo-8λ4-thia-5,11,14,15,18,24-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione is sourced from PubChem (CID 153132854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).