6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one

C21H19F2N3O4 — CID 164615292

IUPAC6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cc(OC1CN(C(=O)C3CC3)C1)cc2-c1ccc(OC(F)F)nc1
InChIInChI=1S/C21H19F2N3O4/c22-21(23)30-18-4-3-12(7-24-18)15-5-13(6-16-17(15)8-25-19(16)27)29-14-9-26(10-14)20(28)11-1-2-11/h3-7,11,14,21H,1-2,8-10H2,(H,25,27)
InChIKeyZVMDESIGBTXJLO-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.59
Rot. Bonds6

About 6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one

6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one (PubChem CID 164615292) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is 6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one
PubChem CID164615292
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cc(OC1CN(C(=O)C3CC3)C1)cc2-c1ccc(OC(F)F)nc1
InChIInChI=1S/C21H19F2N3O4/c22-21(23)30-18-4-3-12(7-24-18)15-5-13(6-16-17(15)8-25-19(16)27)29-14-9-26(10-14)20(28)11-1-2-11/h3-7,11,14,21H,1-2,8-10H2,(H,25,27)
InChIKeyZVMDESIGBTXJLO-UHFFFAOYSA-N
XLogP2.59
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one (CID 164615292) is 6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one is O=C1NCc2c1cc(OC1CN(C(=O)C3CC3)C1)cc2-c1ccc(OC(F)F)nc1.
What is the InChIKey of 6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one?
The InChIKey is ZVMDESIGBTXJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c22-21(23)30-18-4-3-12(7-24-18)15-5-13(6-16-17(15)8-25-19(16)27)29-14-9-26(10-14)20(28)11-1-2-11/h3-7,11,14,21H,1-2,8-10H2,(H,25,27).
What are the key properties of 6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one?
6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one has a molecular weight of 415.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-4-[6-(difluoromethoxy)-3-pyridinyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164615292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).