3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid

C21H17NO4 — CID 692911

IUPAC3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C21H17NO4/c23-15(24)9-10-22-20(25)18-16-11-5-1-2-6-12(11)17(19(18)21(22)26)14-8-4-3-7-13(14)16/h1-8,16-19H,9-10H2,(H,23,24)/t16?,17?,18-,19+
InChIKeyLVWFLTFTSGBKPM-YHFFBGSDSA-N
MW347.37 g/mol
LogP2.35
Rot. Bonds3

About 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid

3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid (PubChem CID 692911) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid.

Molecular Properties

Compound Name3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid
PubChem CID692911
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C21H17NO4/c23-15(24)9-10-22-20(25)18-16-11-5-1-2-6-12(11)17(19(18)21(22)26)14-8-4-3-7-13(14)16/h1-8,16-19H,9-10H2,(H,23,24)/t16?,17?,18-,19+
InChIKeyLVWFLTFTSGBKPM-YHFFBGSDSA-N
XLogP2.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid?
The IUPAC name of 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid (CID 692911) is 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid.
What is the SMILES notation for 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid?
The canonical SMILES for 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid is O=C(O)CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid?
The InChIKey is LVWFLTFTSGBKPM-YHFFBGSDSA-N. The full InChI is InChI=1S/C21H17NO4/c23-15(24)9-10-22-20(25)18-16-11-5-1-2-6-12(11)17(19(18)21(22)26)14-8-4-3-7-13(14)16/h1-8,16-19H,9-10H2,(H,23,24)/t16?,17?,18-,19+.
What are the key properties of 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid?
3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid has a molecular weight of 347.37 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid is sourced from PubChem (CID 692911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).