6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one

C21H20FN3O4 — CID 164626009

IUPAC6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC3)C1)cc2-c1cnc(F)c(O)c1
InChIInChI=1S/C21H20FN3O4/c22-19-18(26)5-12(8-23-19)15-6-14(7-16-17(15)9-24-20(16)27)29-13-3-4-25(10-13)21(28)11-1-2-11/h5-8,11,13,26H,1-4,9-10H2,(H,24,27)/t13-/m1/s1
InChIKeyQYTNVFFEEZRLCW-CYBMUJFWSA-N
MW397.41 g/mol
LogP2.23
Rot. Bonds4

About 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one

6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one (PubChem CID 164626009) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one
PubChem CID164626009
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC3)C1)cc2-c1cnc(F)c(O)c1
InChIInChI=1S/C21H20FN3O4/c22-19-18(26)5-12(8-23-19)15-6-14(7-16-17(15)9-24-20(16)27)29-13-3-4-25(10-13)21(28)11-1-2-11/h5-8,11,13,26H,1-4,9-10H2,(H,24,27)/t13-/m1/s1
InChIKeyQYTNVFFEEZRLCW-CYBMUJFWSA-N
XLogP2.23
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one (CID 164626009) is 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one is O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC3)C1)cc2-c1cnc(F)c(O)c1.
What is the InChIKey of 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one?
The InChIKey is QYTNVFFEEZRLCW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20FN3O4/c22-19-18(26)5-12(8-23-19)15-6-14(7-16-17(15)9-24-20(16)27)29-13-3-4-25(10-13)21(28)11-1-2-11/h5-8,11,13,26H,1-4,9-10H2,(H,24,27)/t13-/m1/s1.
What are the key properties of 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one?
6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one has a molecular weight of 397.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-(6-fluoro-5-hydroxy-3-pyridinyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164626009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).