21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

C20H13N3O — CID 68629582

IUPAC21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESC1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)o3
InChIInChI=1S/C20H13N3O/c1-2-14-10-16-4-6-18(23-16)12-20-8-7-19(24-20)11-17-5-3-15(22-17)9-13(1)21-14/h1-12,21H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
InChIKeyXFIIUWGGWYSKMF-CEVVSZFKSA-N
MW311.34 g/mol
LogP4.92
Rot. Bonds

About 21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (PubChem CID 68629582) has the molecular formula C20H13N3O and a molecular weight of 311.34 g/mol. Its IUPAC name is 21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.

Molecular Properties

Compound Name21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
PubChem CID68629582
Molecular FormulaC20H13N3O
Molecular Weight311.34 g/mol
Exact Mass311.11
IUPAC Name21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESC1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)o3
InChIInChI=1S/C20H13N3O/c1-2-14-10-16-4-6-18(23-16)12-20-8-7-19(24-20)11-17-5-3-15(22-17)9-13(1)21-14/h1-12,21H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
InChIKeyXFIIUWGGWYSKMF-CEVVSZFKSA-N
XLogP4.92
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The IUPAC name of 21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (CID 68629582) is 21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.
What is the SMILES notation for 21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The canonical SMILES for 21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is C1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)o3.
What is the InChIKey of 21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The InChIKey is XFIIUWGGWYSKMF-CEVVSZFKSA-N. The full InChI is InChI=1S/C20H13N3O/c1-2-14-10-16-4-6-18(23-16)12-20-8-7-19(24-20)11-17-5-3-15(22-17)9-13(1)21-14/h1-12,21H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-.
What are the key properties of 21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene has a molecular weight of 311.34 g/mol, XLogP of 4.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is sourced from PubChem (CID 68629582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).