4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid

C21H19NO4 — CID 6420984

IUPAC4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3C4CC(C3C2=O)C2C3C=CC(C3)C42)cc1
InChIInChI=1S/C21H19NO4/c23-19-17-13-8-14(16-11-2-1-10(7-11)15(13)16)18(17)20(24)22(19)12-5-3-9(4-6-12)21(25)26/h1-6,10-11,13-18H,7-8H2,(H,25,26)
InChIKeyCRFOHZZPZMLIKU-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.58
Rot. Bonds2

About 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid

4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid (PubChem CID 6420984) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid.

Molecular Properties

Compound Name4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid
PubChem CID6420984
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3C4CC(C3C2=O)C2C3C=CC(C3)C42)cc1
InChIInChI=1S/C21H19NO4/c23-19-17-13-8-14(16-11-2-1-10(7-11)15(13)16)18(17)20(24)22(19)12-5-3-9(4-6-12)21(25)26/h1-6,10-11,13-18H,7-8H2,(H,25,26)
InChIKeyCRFOHZZPZMLIKU-UHFFFAOYSA-N
XLogP2.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 91653720
4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 27109655
4-[(1S,2S,6S,7S,8S,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98152415
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2859933
4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 6354010
4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 21174223
11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 58445538
4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoic acid
CID 3629239
4-[(1R,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 6355702
4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98147204
4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile
CID 58779454
4-(4-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3094949

Frequently Asked Questions

What is the IUPAC name of 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid?
The IUPAC name of 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid (CID 6420984) is 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid.
What is the SMILES notation for 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid?
The canonical SMILES for 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid is O=C(O)c1ccc(N2C(=O)C3C4CC(C3C2=O)C2C3C=CC(C3)C42)cc1.
What is the InChIKey of 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid?
The InChIKey is CRFOHZZPZMLIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c23-19-17-13-8-14(16-11-2-1-10(7-11)15(13)16)18(17)20(24)22(19)12-5-3-9(4-6-12)21(25)26/h1-6,10-11,13-18H,7-8H2,(H,25,26).
What are the key properties of 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid?
4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid is sourced from PubChem (CID 6420984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).