4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one

C24H26N4O4 — CID 166635057

IUPAC4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cc(cc(N3CCC4(COC4)C3)c2)CO1
InChIInChI=1S/C24H26N4O4/c29-23-25-5-1-7-31-19-2-3-21-20(11-19)22(27-26-21)17-8-16(12-32-23)9-18(10-17)28-6-4-24(13-28)14-30-15-24/h2-3,8-11H,1,4-7,12-15H2,(H,25,29)(H,26,27)
InChIKeyUJFAWAPCPLQEPX-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.47
Rot. Bonds1

About 4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one

4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (PubChem CID 166635057) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one.

Molecular Properties

Compound Name4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
PubChem CID166635057
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cc(cc(N3CCC4(COC4)C3)c2)CO1
InChIInChI=1S/C24H26N4O4/c29-23-25-5-1-7-31-19-2-3-21-20(11-19)22(27-26-21)17-8-16(12-32-23)9-18(10-17)28-6-4-24(13-28)14-30-15-24/h2-3,8-11H,1,4-7,12-15H2,(H,25,29)(H,26,27)
InChIKeyUJFAWAPCPLQEPX-UHFFFAOYSA-N
XLogP3.47
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The IUPAC name of 4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (CID 166635057) is 4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one.
What is the SMILES notation for 4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The canonical SMILES for 4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cc(cc(N3CCC4(COC4)C3)c2)CO1.
What is the InChIKey of 4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The InChIKey is UJFAWAPCPLQEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c29-23-25-5-1-7-31-19-2-3-21-20(11-19)22(27-26-21)17-8-16(12-32-23)9-18(10-17)28-6-4-24(13-28)14-30-15-24/h2-3,8-11H,1,4-7,12-15H2,(H,25,29)(H,26,27).
What are the key properties of 4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one has a molecular weight of 434.50 g/mol, XLogP of 3.47, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is sourced from PubChem (CID 166635057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).