3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C24H14ClF2NO3 — CID 139259829

IUPAC3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(O)(c4c(Cl)cccc43)C2C(=O)N1c1c(F)cccc1F
InChIInChI=1S/C24H14ClF2NO3/c25-14-8-3-6-12-17-11-5-1-2-7-13(11)24(31,19(12)14)20-18(17)22(29)28(23(20)30)21-15(26)9-4-10-16(21)27/h1-10,17-18,20,31H
InChIKeyGZGZDPJQGQZQMR-UHFFFAOYSA-N
MW437.83 g/mol
LogP4.12
Rot. Bonds1

About 3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (PubChem CID 139259829) has the molecular formula C24H14ClF2NO3 and a molecular weight of 437.83 g/mol. Its IUPAC name is 3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
PubChem CID139259829
Molecular FormulaC24H14ClF2NO3
Molecular Weight437.83 g/mol
Exact Mass437.06
IUPAC Name3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(O)(c4c(Cl)cccc43)C2C(=O)N1c1c(F)cccc1F
InChIInChI=1S/C24H14ClF2NO3/c25-14-8-3-6-12-17-11-5-1-2-7-13(11)24(31,19(12)14)20-18(17)22(29)28(23(20)30)21-15(26)9-4-10-16(21)27/h1-10,17-18,20,31H
InChIKeyGZGZDPJQGQZQMR-UHFFFAOYSA-N
XLogP4.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The IUPAC name of 3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 139259829) is 3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is O=C1C2C3c4ccccc4C(O)(c4c(Cl)cccc43)C2C(=O)N1c1c(F)cccc1F.
What is the InChIKey of 3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The InChIKey is GZGZDPJQGQZQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF2NO3/c25-14-8-3-6-12-17-11-5-1-2-7-13(11)24(31,19(12)14)20-18(17)22(29)28(23(20)30)21-15(26)9-4-10-16(21)27/h1-10,17-18,20,31H.
What are the key properties of 3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione has a molecular weight of 437.83 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-17-(2,6-difluorophenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 139259829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).