methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate

C25H25FN2O5 — CID 89051670

IUPACmethyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
SMILESCOC(=O)c1cc(C2CCCN2c2cccc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIInChI=1S/C25H25FN2O5/c1-31-25(30)16-12-19(21-6-3-7-28(21)18-5-2-4-17(26)14-18)24-20(13-16)22(29)15-23(33-24)27-8-10-32-11-9-27/h2,4-5,12-15,21H,3,6-11H2,1H3
InChIKeyOKTQVUSDGVXEJE-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.90
Rot. Bonds4

About methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate

methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate (PubChem CID 89051670) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
PubChem CID89051670
Molecular FormulaC25H25FN2O5
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Namemethyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
SMILESCOC(=O)c1cc(C2CCCN2c2cccc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIInChI=1S/C25H25FN2O5/c1-31-25(30)16-12-19(21-6-3-7-28(21)18-5-2-4-17(26)14-18)24-20(13-16)22(29)15-23(33-24)27-8-10-32-11-9-27/h2,4-5,12-15,21H,3,6-11H2,1H3
InChIKeyOKTQVUSDGVXEJE-UHFFFAOYSA-N
XLogP3.90
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
The IUPAC name of methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate (CID 89051670) is methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate.
What is the SMILES notation for methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
The canonical SMILES for methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate is COC(=O)c1cc(C2CCCN2c2cccc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1.
What is the InChIKey of methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
The InChIKey is OKTQVUSDGVXEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-31-25(30)16-12-19(21-6-3-7-28(21)18-5-2-4-17(26)14-18)24-20(13-16)22(29)15-23(33-24)27-8-10-32-11-9-27/h2,4-5,12-15,21H,3,6-11H2,1H3.
What are the key properties of methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate has a molecular weight of 452.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate is sourced from PubChem (CID 89051670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).