4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one

C21H22F2N2O3 — CID 54577089

IUPAC4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCC(C)CCN1CC(c2ccc(OC(F)F)c3oc4ccncc4c23)CC1=O
InChIInChI=1S/C21H22F2N2O3/c1-12(2)6-8-25-11-13(9-18(25)26)14-3-4-17(28-21(22)23)20-19(14)15-10-24-7-5-16(15)27-20/h3-5,7,10,12-13,21H,6,8-9,11H2,1-2H3
InChIKeyDUOYKGDJRTXCKM-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.94
Rot. Bonds6

About 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one

4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one (PubChem CID 54577089) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one
PubChem CID54577089
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCC(C)CCN1CC(c2ccc(OC(F)F)c3oc4ccncc4c23)CC1=O
InChIInChI=1S/C21H22F2N2O3/c1-12(2)6-8-25-11-13(9-18(25)26)14-3-4-17(28-21(22)23)20-19(14)15-10-24-7-5-16(15)27-20/h3-5,7,10,12-13,21H,6,8-9,11H2,1-2H3
InChIKeyDUOYKGDJRTXCKM-UHFFFAOYSA-N
XLogP4.94
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The IUPAC name of 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one (CID 54577089) is 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The canonical SMILES for 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one is CC(C)CCN1CC(c2ccc(OC(F)F)c3oc4ccncc4c23)CC1=O.
What is the InChIKey of 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The InChIKey is DUOYKGDJRTXCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-12(2)6-8-25-11-13(9-18(25)26)14-3-4-17(28-21(22)23)20-19(14)15-10-24-7-5-16(15)27-20/h3-5,7,10,12-13,21H,6,8-9,11H2,1-2H3.
What are the key properties of 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one has a molecular weight of 388.41 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-(3-methylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 54577089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).