5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one

C22H24N4O4 — CID 166836220

IUPAC5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2ccc(N3CCOCC3)c(c2)CO1
InChIInChI=1S/C22H24N4O4/c27-22-23-6-1-9-29-17-3-4-19-18(13-17)21(25-24-19)15-2-5-20(16(12-15)14-30-22)26-7-10-28-11-8-26/h2-5,12-13H,1,6-11,14H2,(H,23,27)(H,24,25)
InChIKeyKPDRBHWEXPBSEE-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.08
Rot. Bonds1

About 5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one

5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one (PubChem CID 166836220) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one.

Molecular Properties

Compound Name5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
PubChem CID166836220
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2ccc(N3CCOCC3)c(c2)CO1
InChIInChI=1S/C22H24N4O4/c27-22-23-6-1-9-29-17-3-4-19-18(13-17)21(25-24-19)15-2-5-20(16(12-15)14-30-22)26-7-10-28-11-8-26/h2-5,12-13H,1,6-11,14H2,(H,23,27)(H,24,25)
InChIKeyKPDRBHWEXPBSEE-UHFFFAOYSA-N
XLogP3.08
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
The IUPAC name of 5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one (CID 166836220) is 5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one.
What is the SMILES notation for 5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
The canonical SMILES for 5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one is O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2ccc(N3CCOCC3)c(c2)CO1.
What is the InChIKey of 5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
The InChIKey is KPDRBHWEXPBSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c27-22-23-6-1-9-29-17-3-4-19-18(13-17)21(25-24-19)15-2-5-20(16(12-15)14-30-22)26-7-10-28-11-8-26/h2-5,12-13H,1,6-11,14H2,(H,23,27)(H,24,25).
What are the key properties of 5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one has a molecular weight of 408.46 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-morpholin-4-yl-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one is sourced from PubChem (CID 166836220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).