(4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine

C19H23FN2O2 — CID 134324039

IUPAC(4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine
SMILESC[C@H](COc1ccc2c(c1)COc1cnc(F)cc1-2)CC(C)(C)N
InChIInChI=1S/C19H23FN2O2/c1-12(8-19(2,3)21)10-23-14-4-5-15-13(6-14)11-24-17-9-22-18(20)7-16(15)17/h4-7,9,12H,8,10-11,21H2,1-3H3/t12-/m0/s1
InChIKeyLQMYPARBGNAIQZ-LBPRGKRZSA-N
MW330.40 g/mol
LogP3.92
Rot. Bonds5

About (4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine

(4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine (PubChem CID 134324039) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is (4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine
PubChem CID134324039
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name(4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine
SMILESC[C@H](COc1ccc2c(c1)COc1cnc(F)cc1-2)CC(C)(C)N
InChIInChI=1S/C19H23FN2O2/c1-12(8-19(2,3)21)10-23-14-4-5-15-13(6-14)11-24-17-9-22-18(20)7-16(15)17/h4-7,9,12H,8,10-11,21H2,1-3H3/t12-/m0/s1
InChIKeyLQMYPARBGNAIQZ-LBPRGKRZSA-N
XLogP3.92
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.92
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 (4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine (CID 134324039) is (4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine is C[C@H](COc1ccc2c(c1)COc1cnc(F)cc1-2)CC(C)(C)N.
What is the InChIKey of (4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is LQMYPARBGNAIQZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H23FN2O2/c1-12(8-19(2,3)21)10-23-14-4-5-15-13(6-14)11-24-17-9-22-18(20)7-16(15)17/h4-7,9,12H,8,10-11,21H2,1-3H3/t12-/m0/s1.
What are the key properties of (4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine?
(4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 330.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 134324039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).