8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one

C17H18N4O3 — CID 166835918

IUPAC8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2ccn(c2)CCO1
InChIInChI=1S/C17H18N4O3/c22-17-18-5-1-8-23-13-2-3-15-14(10-13)16(20-19-15)12-4-6-21(11-12)7-9-24-17/h2-4,6,10-11H,1,5,7-9H2,(H,18,22)(H,19,20)
InChIKeyADDHPTOSDDQVFV-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.54
Rot. Bonds

About 8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one

8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one (PubChem CID 166835918) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one.

Molecular Properties

Compound Name8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
PubChem CID166835918
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2ccn(c2)CCO1
InChIInChI=1S/C17H18N4O3/c22-17-18-5-1-8-23-13-2-3-15-14(10-13)16(20-19-15)12-4-6-21(11-12)7-9-24-17/h2-4,6,10-11H,1,5,7-9H2,(H,18,22)(H,19,20)
InChIKeyADDHPTOSDDQVFV-UHFFFAOYSA-N
XLogP2.54
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The IUPAC name of 8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one (CID 166835918) is 8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one.
What is the SMILES notation for 8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The canonical SMILES for 8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one is O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2ccn(c2)CCO1.
What is the InChIKey of 8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The InChIKey is ADDHPTOSDDQVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-17-18-5-1-8-23-13-2-3-15-14(10-13)16(20-19-15)12-4-6-21(11-12)7-9-24-17/h2-4,6,10-11H,1,5,7-9H2,(H,18,22)(H,19,20).
What are the key properties of 8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one has a molecular weight of 326.36 g/mol, XLogP of 2.54, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-dioxa-5,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one is sourced from PubChem (CID 166835918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).