(11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione

C24H21FN4O3 — CID 156901050

IUPAC(11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C/C=C\CCc1ccccc1C2c1cccc(F)n1
InChIInChI=1S/C24H21FN4O3/c25-20-11-6-10-18(26-20)21-17-9-4-3-8-16(17)7-2-1-5-13-27-15-29(21)28-14-12-19(30)23(31)22(28)24(27)32/h1,3-6,8-12,14,21,31H,2,7,13,15H2/b5-1-
InChIKeyOHZVBCNQPWKHDW-KTAJNNJTSA-N
MW432.46 g/mol
LogP2.73
Rot. Bonds1

About (11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione

(11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione (PubChem CID 156901050) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is (11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione.

Molecular Properties

Compound Name(11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione
PubChem CID156901050
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name(11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C/C=C\CCc1ccccc1C2c1cccc(F)n1
InChIInChI=1S/C24H21FN4O3/c25-20-11-6-10-18(26-20)21-17-9-4-3-8-16(17)7-2-1-5-13-27-15-29(21)28-14-12-19(30)23(31)22(28)24(27)32/h1,3-6,8-12,14,21,31H,2,7,13,15H2/b5-1-
InChIKeyOHZVBCNQPWKHDW-KTAJNNJTSA-N
XLogP2.73
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione?
The IUPAC name of (11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione (CID 156901050) is (11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione.
What is the SMILES notation for (11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione?
The canonical SMILES for (11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione is O=C1c2c(O)c(=O)ccn2N2CN1C/C=C\CCc1ccccc1C2c1cccc(F)n1.
What is the InChIKey of (11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione?
The InChIKey is OHZVBCNQPWKHDW-KTAJNNJTSA-N. The full InChI is InChI=1S/C24H21FN4O3/c25-20-11-6-10-18(26-20)21-17-9-4-3-8-16(17)7-2-1-5-13-27-15-29(21)28-14-12-19(30)23(31)22(28)24(27)32/h1,3-6,8-12,14,21,31H,2,7,13,15H2/b5-1-.
What are the key properties of (11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione?
(11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione has a molecular weight of 432.46 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione is sourced from PubChem (CID 156901050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).