4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene

C20H14N4 — CID 11580413

IUPAC4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene
SMILESC1=C/C2=C/C3=N/C(=C\c4cc(c[nH]4)/C=c4/cc/c([nH]4)=C/C1=N2)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/h1-12,21-22H/b14-7-,15-9-,17-10-,19-11-
InChIKeyUGTOAHZUMUPFSK-GFTNLMHTSA-N
MW310.36 g/mol
LogP2.21
Rot. Bonds

About 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),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(24),5,7,9,11,13(22),14,16,18(21),19-undecaene (PubChem CID 11580413) 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(24),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(24),5,7,9,11,13(22),14,16,18(21),19-undecaene
PubChem CID11580413
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(24),5,7,9,11,13(22),14,16,18(21),19-undecaene
SMILESC1=C/C2=C/C3=N/C(=C\c4cc(c[nH]4)/C=c4/cc/c([nH]4)=C/C1=N2)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/h1-12,21-22H/b14-7-,15-9-,17-10-,19-11-
InChIKeyUGTOAHZUMUPFSK-GFTNLMHTSA-N
XLogP2.21
TPSA56.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene with MolForge

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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(24),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(24),5,7,9,11,13(22),14,16,18(21),19-undecaene (CID 11580413) is 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),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(24),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(24),5,7,9,11,13(22),14,16,18(21),19-undecaene is C1=C/C2=C/C3=N/C(=C\c4cc(c[nH]4)/C=c4/cc/c([nH]4)=C/C1=N2)C=C3.
What is the InChIKey of 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene?
The InChIKey is UGTOAHZUMUPFSK-GFTNLMHTSA-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/h1-12,21-22H/b14-7-,15-9-,17-10-,19-11-.
What are the key properties of 4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),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(24),5,7,9,11,13(22),14,16,18(21),19-undecaene has a molecular weight of 310.36 g/mol, XLogP of 2.21, 0 rotatable bonds, 2 hydrogen bond donors, and 2 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(24),5,7,9,11,13(22),14,16,18(21),19-undecaene is sourced from PubChem (CID 11580413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).