5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol

C27H21FN2O2 — CID 90855379

IUPAC5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol
SMILESCc1cc(-c2ccc(F)nc2)cc2cn(Cc3ccc(Oc4ccccc4)cc3)c(O)c12
InChIInChI=1S/C27H21FN2O2/c1-18-13-21(20-9-12-25(28)29-15-20)14-22-17-30(27(31)26(18)22)16-19-7-10-24(11-8-19)32-23-5-3-2-4-6-23/h2-15,17,31H,16H2,1H3
InChIKeyUWXZQZAWDQEWJX-UHFFFAOYSA-N
MW424.48 g/mol
LogP6.70
Rot. Bonds5

About 5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol

5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol (PubChem CID 90855379) has the molecular formula C27H21FN2O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol.

Molecular Properties

Compound Name5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol
PubChem CID90855379
Molecular FormulaC27H21FN2O2
Molecular Weight424.48 g/mol
Exact Mass424.16
IUPAC Name5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol
SMILESCc1cc(-c2ccc(F)nc2)cc2cn(Cc3ccc(Oc4ccccc4)cc3)c(O)c12
InChIInChI=1S/C27H21FN2O2/c1-18-13-21(20-9-12-25(28)29-15-20)14-22-17-30(27(31)26(18)22)16-19-7-10-24(11-8-19)32-23-5-3-2-4-6-23/h2-15,17,31H,16H2,1H3
InChIKeyUWXZQZAWDQEWJX-UHFFFAOYSA-N
XLogP6.70
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol?
The IUPAC name of 5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol (CID 90855379) is 5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol.
What is the SMILES notation for 5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol?
The canonical SMILES for 5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol is Cc1cc(-c2ccc(F)nc2)cc2cn(Cc3ccc(Oc4ccccc4)cc3)c(O)c12.
What is the InChIKey of 5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol?
The InChIKey is UWXZQZAWDQEWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O2/c1-18-13-21(20-9-12-25(28)29-15-20)14-22-17-30(27(31)26(18)22)16-19-7-10-24(11-8-19)32-23-5-3-2-4-6-23/h2-15,17,31H,16H2,1H3.
What are the key properties of 5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol?
5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol has a molecular weight of 424.48 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol is sourced from PubChem (CID 90855379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).