8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid

C25H25FN2O5 — CID 86672443

IUPAC8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid
SMILESC[C@@H]1CN(c2cc(=O)c3cc(C(=O)O)cc(C4CCCN4c4cccc(F)c4)c3o2)CCO1
InChIInChI=1S/C25H25FN2O5/c1-15-14-27(8-9-32-15)23-13-22(29)20-11-16(25(30)31)10-19(24(20)33-23)21-6-3-7-28(21)18-5-2-4-17(26)12-18/h2,4-5,10-13,15,21H,3,6-9,14H2,1H3,(H,30,31)/t15-,21?/m1/s1
InChIKeyLESYDZPQCGQMNB-RBFZIWAESA-N
MW452.48 g/mol
LogP4.20
Rot. Bonds4

About 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid

8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid (PubChem CID 86672443) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid.

Molecular Properties

Compound Name8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid
PubChem CID86672443
Molecular FormulaC25H25FN2O5
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid
SMILESC[C@@H]1CN(c2cc(=O)c3cc(C(=O)O)cc(C4CCCN4c4cccc(F)c4)c3o2)CCO1
InChIInChI=1S/C25H25FN2O5/c1-15-14-27(8-9-32-15)23-13-22(29)20-11-16(25(30)31)10-19(24(20)33-23)21-6-3-7-28(21)18-5-2-4-17(26)12-18/h2,4-5,10-13,15,21H,3,6-9,14H2,1H3,(H,30,31)/t15-,21?/m1/s1
InChIKeyLESYDZPQCGQMNB-RBFZIWAESA-N
XLogP4.20
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid?
The IUPAC name of 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid (CID 86672443) is 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid.
What is the SMILES notation for 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid?
The canonical SMILES for 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid is C[C@@H]1CN(c2cc(=O)c3cc(C(=O)O)cc(C4CCCN4c4cccc(F)c4)c3o2)CCO1.
What is the InChIKey of 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid?
The InChIKey is LESYDZPQCGQMNB-RBFZIWAESA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-15-14-27(8-9-32-15)23-13-22(29)20-11-16(25(30)31)10-19(24(20)33-23)21-6-3-7-28(21)18-5-2-4-17(26)12-18/h2,4-5,10-13,15,21H,3,6-9,14H2,1H3,(H,30,31)/t15-,21?/m1/s1.
What are the key properties of 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid?
8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid has a molecular weight of 452.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-[(2R)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxylic acid is sourced from PubChem (CID 86672443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).