3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

C24H14Cl2FNO3 — CID 139259842

IUPAC3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
SMILESO=C1C2C3c4cccc(Cl)c4C(O)(c4c(Cl)cccc43)C2C(=O)N1c1cccc(F)c1
InChIInChI=1S/C24H14Cl2FNO3/c25-15-8-2-6-13-17-14-7-3-9-16(26)20(14)24(31,19(13)15)21-18(17)22(29)28(23(21)30)12-5-1-4-11(27)10-12/h1-10,17-18,21,31H
InChIKeyHEVBIFPVMJZLMI-UHFFFAOYSA-N
MW454.28 g/mol
LogP4.63
Rot. Bonds1

About 3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione (PubChem CID 139259842) has the molecular formula C24H14Cl2FNO3 and a molecular weight of 454.28 g/mol. Its IUPAC name is 3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione.

Molecular Properties

Compound Name3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
PubChem CID139259842
Molecular FormulaC24H14Cl2FNO3
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Name3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
SMILESO=C1C2C3c4cccc(Cl)c4C(O)(c4c(Cl)cccc43)C2C(=O)N1c1cccc(F)c1
InChIInChI=1S/C24H14Cl2FNO3/c25-15-8-2-6-13-17-14-7-3-9-16(26)20(14)24(31,19(13)15)21-18(17)22(29)28(23(21)30)12-5-1-4-11(27)10-12/h1-10,17-18,21,31H
InChIKeyHEVBIFPVMJZLMI-UHFFFAOYSA-N
XLogP4.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
The IUPAC name of 3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione (CID 139259842) is 3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione.
What is the SMILES notation for 3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
The canonical SMILES for 3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione is O=C1C2C3c4cccc(Cl)c4C(O)(c4c(Cl)cccc43)C2C(=O)N1c1cccc(F)c1.
What is the InChIKey of 3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
The InChIKey is HEVBIFPVMJZLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2FNO3/c25-15-8-2-6-13-17-14-7-3-9-16(26)20(14)24(31,19(13)15)21-18(17)22(29)28(23(21)30)12-5-1-4-11(27)10-12/h1-10,17-18,21,31H.
What are the key properties of 3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione has a molecular weight of 454.28 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dichloro-17-(3-fluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione is sourced from PubChem (CID 139259842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).