7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one

C17H17N5O2 — CID 159906571

IUPAC7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one
SMILESO=C1CNCCNc2ccn3ncc(c3n2)-c2cccc(c2)OC1
InChIInChI=1S/C17H17N5O2/c23-13-9-18-5-6-19-16-4-7-22-17(21-16)15(10-20-22)12-2-1-3-14(8-12)24-11-13/h1-4,7-8,10,18H,5-6,9,11H2,(H,19,21)
InChIKeyNWQOTJAJRVZKGU-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.36
Rot. Bonds

About 7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one

7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one (PubChem CID 159906571) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one.

Molecular Properties

Compound Name7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one
PubChem CID159906571
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one
SMILESO=C1CNCCNc2ccn3ncc(c3n2)-c2cccc(c2)OC1
InChIInChI=1S/C17H17N5O2/c23-13-9-18-5-6-19-16-4-7-22-17(21-16)15(10-20-22)12-2-1-3-14(8-12)24-11-13/h1-4,7-8,10,18H,5-6,9,11H2,(H,19,21)
InChIKeyNWQOTJAJRVZKGU-UHFFFAOYSA-N
XLogP1.36
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one?
The IUPAC name of 7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one (CID 159906571) is 7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one.
What is the SMILES notation for 7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one?
The canonical SMILES for 7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one is O=C1CNCCNc2ccn3ncc(c3n2)-c2cccc(c2)OC1.
What is the InChIKey of 7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one?
The InChIKey is NWQOTJAJRVZKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c23-13-9-18-5-6-19-16-4-7-22-17(21-16)15(10-20-22)12-2-1-3-14(8-12)24-11-13/h1-4,7-8,10,18H,5-6,9,11H2,(H,19,21).
What are the key properties of 7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one?
7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one has a molecular weight of 323.36 g/mol, XLogP of 1.36, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one is sourced from PubChem (CID 159906571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).