1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C20H16F2N2O4 — CID 120529371

IUPAC1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cc(F)cc3c(=O)c4cc(F)ccc4[nH]c23)C1
InChIInChI=1S/C20H16F2N2O4/c1-20(19(27)28)4-5-24(9-20)18(26)14-8-11(22)7-13-16(14)23-15-3-2-10(21)6-12(15)17(13)25/h2-3,6-8H,4-5,9H2,1H3,(H,23,25)(H,27,28)
InChIKeyXQYRZUBXWCGUNS-UHFFFAOYSA-N
MW386.35 g/mol
LogP2.90
Rot. Bonds2

About 1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 120529371) has the molecular formula C20H16F2N2O4 and a molecular weight of 386.35 g/mol. Its IUPAC name is 1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID120529371
Molecular FormulaC20H16F2N2O4
Molecular Weight386.35 g/mol
Exact Mass386.11
IUPAC Name1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cc(F)cc3c(=O)c4cc(F)ccc4[nH]c23)C1
InChIInChI=1S/C20H16F2N2O4/c1-20(19(27)28)4-5-24(9-20)18(26)14-8-11(22)7-13-16(14)23-15-3-2-10(21)6-12(15)17(13)25/h2-3,6-8H,4-5,9H2,1H3,(H,23,25)(H,27,28)
InChIKeyXQYRZUBXWCGUNS-UHFFFAOYSA-N
XLogP2.90
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 120529371) is 1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2cc(F)cc3c(=O)c4cc(F)ccc4[nH]c23)C1.
What is the InChIKey of 1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XQYRZUBXWCGUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4/c1-20(19(27)28)4-5-24(9-20)18(26)14-8-11(22)7-13-16(14)23-15-3-2-10(21)6-12(15)17(13)25/h2-3,6-8H,4-5,9H2,1H3,(H,23,25)(H,27,28).
What are the key properties of 1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 386.35 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).