3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C24H12Cl4FNO3 — CID 139259857

IUPAC3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4c(Cl)ccc(Cl)c4C(O)(c4c(Cl)ccc(Cl)c43)C2C(=O)N1c1cccc(F)c1
InChIInChI=1S/C24H12Cl4FNO3/c25-11-4-6-13(27)19-15(11)17-16-12(26)5-7-14(28)20(16)24(19,33)21-18(17)22(31)30(23(21)32)10-3-1-2-9(29)8-10/h1-8,17-18,21,33H
InChIKeyBXLKAEFXYZTWGP-UHFFFAOYSA-N
MW523.17 g/mol
LogP5.94
Rot. Bonds1

About 3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 139259857) has the molecular formula C24H12Cl4FNO3 and a molecular weight of 523.17 g/mol. Its IUPAC name is 3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID139259857
Molecular FormulaC24H12Cl4FNO3
Molecular Weight523.17 g/mol
Exact Mass520.96
IUPAC Name3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4c(Cl)ccc(Cl)c4C(O)(c4c(Cl)ccc(Cl)c43)C2C(=O)N1c1cccc(F)c1
InChIInChI=1S/C24H12Cl4FNO3/c25-11-4-6-13(27)19-15(11)17-16-12(26)5-7-14(28)20(16)24(19,33)21-18(17)22(31)30(23(21)32)10-3-1-2-9(29)8-10/h1-8,17-18,21,33H
InChIKeyBXLKAEFXYZTWGP-UHFFFAOYSA-N
XLogP5.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.17
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 139259857) is 3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1C2C3c4c(Cl)ccc(Cl)c4C(O)(c4c(Cl)ccc(Cl)c43)C2C(=O)N1c1cccc(F)c1.
What is the InChIKey of 3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is BXLKAEFXYZTWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl4FNO3/c25-11-4-6-13(27)19-15(11)17-16-12(26)5-7-14(28)20(16)24(19,33)21-18(17)22(31)30(23(21)32)10-3-1-2-9(29)8-10/h1-8,17-18,21,33H.
What are the key properties of 3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 523.17 g/mol, XLogP of 5.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,10,13-tetrachloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 139259857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).