10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C23H26N6O4S — CID 118641177

IUPAC10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCOCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H26N6O4S/c30-21-19-14-34-23(27-19)15-3-6-24-16(12-15)2-1-8-32-11-7-25-22(31)20-18(26-21)13-29(28-20)17-4-9-33-10-5-17/h3,6,12-14,17H,1-2,4-5,7-11H2,(H,25,31)(H,26,30)
InChIKeyKZGLLUROZWHLOJ-UHFFFAOYSA-N
MW482.57 g/mol
LogP2.70
Rot. Bonds1

About 10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 118641177) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is 10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID118641177
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCOCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H26N6O4S/c30-21-19-14-34-23(27-19)15-3-6-24-16(12-15)2-1-8-32-11-7-25-22(31)20-18(26-21)13-29(28-20)17-4-9-33-10-5-17/h3,6,12-14,17H,1-2,4-5,7-11H2,(H,25,31)(H,26,30)
InChIKeyKZGLLUROZWHLOJ-UHFFFAOYSA-N
XLogP2.70
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The IUPAC name of 10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 118641177) is 10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.
What is the SMILES notation for 10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The canonical SMILES for 10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCOCCCc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is KZGLLUROZWHLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c30-21-19-14-34-23(27-19)15-3-6-24-16(12-15)2-1-8-32-11-7-25-22(31)20-18(26-21)13-29(28-20)17-4-9-33-10-5-17/h3,6,12-14,17H,1-2,4-5,7-11H2,(H,25,31)(H,26,30).
What are the key properties of 10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione has a molecular weight of 482.57 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is sourced from PubChem (CID 118641177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).