21,23-dioxa-22,24-diazapentacyclo[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

C20H12N2O2 — CID 86036928

IUPAC21,23-dioxa-22,24-diazapentacyclo[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)o5)C=C4)o3
InChIInChI=1S/C20H12N2O2/c1-2-14-10-18-7-8-20(24-18)12-16-4-3-15(22-16)11-19-6-5-17(23-19)9-13(1)21-14/h1-12H/b13-9-,14-10-,15-11-,16-12-,17-9-,18-10-,19-11-,20-12-
InChIKeyCPQICBCCBQUSOJ-GZMSZGDZSA-N
MW312.33 g/mol
LogP5.19
Rot. Bonds

About 21,23-dioxa-22,24-diazapentacyclo[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

21,23-dioxa-22,24-diazapentacyclo[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 86036928) has the molecular formula C20H12N2O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 21,23-dioxa-22,24-diazapentacyclo[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 Name21,23-dioxa-22,24-diazapentacyclo[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 CID86036928
Molecular FormulaC20H12N2O2
Molecular Weight312.33 g/mol
Exact Mass312.09
IUPAC Name21,23-dioxa-22,24-diazapentacyclo[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)o5)C=C4)o3
InChIInChI=1S/C20H12N2O2/c1-2-14-10-18-7-8-20(24-18)12-16-4-3-15(22-16)11-19-6-5-17(23-19)9-13(1)21-14/h1-12H/b13-9-,14-10-,15-11-,16-12-,17-9-,18-10-,19-11-,20-12-
InChIKeyCPQICBCCBQUSOJ-GZMSZGDZSA-N
XLogP5.19
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.33
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21,23-dioxa-22,24-diazapentacyclo[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 21,23-dioxa-22,24-diazapentacyclo[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 21,23-dioxa-22,24-diazapentacyclo[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 86036928) is 21,23-dioxa-22,24-diazapentacyclo[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 21,23-dioxa-22,24-diazapentacyclo[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 21,23-dioxa-22,24-diazapentacyclo[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)o5)C=C4)o3.
What is the InChIKey of 21,23-dioxa-22,24-diazapentacyclo[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 CPQICBCCBQUSOJ-GZMSZGDZSA-N. The full InChI is InChI=1S/C20H12N2O2/c1-2-14-10-18-7-8-20(24-18)12-16-4-3-15(22-16)11-19-6-5-17(23-19)9-13(1)21-14/h1-12H/b13-9-,14-10-,15-11-,16-12-,17-9-,18-10-,19-11-,20-12-.
What are the key properties of 21,23-dioxa-22,24-diazapentacyclo[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?
21,23-dioxa-22,24-diazapentacyclo[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 312.33 g/mol, XLogP of 5.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21,23-dioxa-22,24-diazapentacyclo[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 86036928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).