16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid

C25H17NO4 — CID 3125588

IUPAC16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
SMILESO=C1C2C3c4ccccc4C(C(=O)O)(c4ccccc43)C2C(=O)N1c1ccccc1
InChIInChI=1S/C25H17NO4/c27-22-20-19-15-10-4-6-12-17(15)25(24(29)30,18-13-7-5-11-16(18)19)21(20)23(28)26(22)14-8-2-1-3-9-14/h1-13,19-21H,(H,29,30)
InChIKeyVYIIMDKXZXHOTF-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.32
Rot. Bonds2

About 16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid

16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (PubChem CID 3125588) has the molecular formula C25H17NO4 and a molecular weight of 395.41 g/mol. Its IUPAC name is 16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.

Molecular Properties

Compound Name16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
PubChem CID3125588
Molecular FormulaC25H17NO4
Molecular Weight395.41 g/mol
Exact Mass395.12
IUPAC Name16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
SMILESO=C1C2C3c4ccccc4C(C(=O)O)(c4ccccc43)C2C(=O)N1c1ccccc1
InChIInChI=1S/C25H17NO4/c27-22-20-19-15-10-4-6-12-17(15)25(24(29)30,18-13-7-5-11-16(18)19)21(20)23(28)26(22)14-8-2-1-3-9-14/h1-13,19-21H,(H,29,30)
InChIKeyVYIIMDKXZXHOTF-UHFFFAOYSA-N
XLogP3.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 131841652
(15R,19R)-17-(4-chlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 1373090
(15S,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 1008495
(15R,19R)-17-(4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 7045460
16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 3304264
(15R,19S)-17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 1373222
(15S,19R)-17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 1373219
(15R,19R)-17-(3-chloro-4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 1008502
(15R,19S)-17-(2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 1114825
16,18-dioxo-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 3125591
(15S,19R)-17-(4-hexoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 27868362
(15S,19R)-1-acetyl-17-(4-acetylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1336949

Frequently Asked Questions

What is the IUPAC name of 16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
The IUPAC name of 16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (CID 3125588) is 16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.
What is the SMILES notation for 16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
The canonical SMILES for 16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is O=C1C2C3c4ccccc4C(C(=O)O)(c4ccccc43)C2C(=O)N1c1ccccc1.
What is the InChIKey of 16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
The InChIKey is VYIIMDKXZXHOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO4/c27-22-20-19-15-10-4-6-12-17(15)25(24(29)30,18-13-7-5-11-16(18)19)21(20)23(28)26(22)14-8-2-1-3-9-14/h1-13,19-21H,(H,29,30).
What are the key properties of 16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid has a molecular weight of 395.41 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is sourced from PubChem (CID 3125588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).