4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene

C20H14N4 — CID 12038732

IUPAC4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene
SMILESC1=C/C2=C/C3=N/C(=C\C4=NC=C(/C=c5/cc/c([nH]5)=C/C1=N2)C4)C=C3
InChIInChI=1S/C20H14N4/c1-2-15-9-16-3-4-17(23-16)10-18-5-6-19(24-18)11-20-8-13(12-21-20)7-14(1)22-15/h1-7,9-12,22H,8H2/b13-7+,14-7-,15-9-,16-9-,17-10-,18-10-,19-11-,20-11+
InChIKeyQJGLCXRILMOZNJ-IMCVRLOASA-N
MW310.36 g/mol
LogP2.11
Rot. Bonds

About 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene

4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene (PubChem CID 12038732) has the molecular formula C20H14N4 and a molecular weight of 310.36 g/mol. Its IUPAC name is 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene.

Molecular Properties

Compound Name4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene
PubChem CID12038732
Molecular FormulaC20H14N4
Molecular Weight310.36 g/mol
Exact Mass310.12
IUPAC Name4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene
SMILESC1=C/C2=C/C3=N/C(=C\C4=NC=C(/C=c5/cc/c([nH]5)=C/C1=N2)C4)C=C3
InChIInChI=1S/C20H14N4/c1-2-15-9-16-3-4-17(23-16)10-18-5-6-19(24-18)11-20-8-13(12-21-20)7-14(1)22-15/h1-7,9-12,22H,8H2/b13-7+,14-7-,15-9-,16-9-,17-10-,18-10-,19-11-,20-11+
InChIKeyQJGLCXRILMOZNJ-IMCVRLOASA-N
XLogP2.11
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene with MolForge

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Related Compounds

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CID 129766981
CID 129766981
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CID 129823004
CID 139246470
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CID 168499686
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CID 176430936
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CID 12304000
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CID 59006232

Frequently Asked Questions

What is the IUPAC name of 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene?
The IUPAC name of 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene (CID 12038732) is 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene.
What is the SMILES notation for 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene?
The canonical SMILES for 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene is C1=C/C2=C/C3=N/C(=C\C4=NC=C(/C=c5/cc/c([nH]5)=C/C1=N2)C4)C=C3.
What is the InChIKey of 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene?
The InChIKey is QJGLCXRILMOZNJ-IMCVRLOASA-N. The full InChI is InChI=1S/C20H14N4/c1-2-15-9-16-3-4-17(23-16)10-18-5-6-19(24-18)11-20-8-13(12-21-20)7-14(1)22-15/h1-7,9-12,22H,8H2/b13-7+,14-7-,15-9-,16-9-,17-10-,18-10-,19-11-,20-11+.
What are the key properties of 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene?
4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene has a molecular weight of 310.36 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene is sourced from PubChem (CID 12038732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).