(2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine

C20H24F2N2O2 — CID 134520612

IUPAC(2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc2c(c1)COc1cnc(C(F)F)cc1-2
InChIInChI=1S/C20H24F2N2O2/c1-12(2)8-20(3,23)11-26-14-4-5-15-13(6-14)10-25-18-9-24-17(19(21)22)7-16(15)18/h4-7,9,12,19H,8,10-11,23H2,1-3H3/t20-/m0/s1
InChIKeyQDADWMIEIRBUSZ-FQEVSTJZSA-N
MW362.42 g/mol
LogP4.72
Rot. Bonds6

About (2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 134520612) has the molecular formula C20H24F2N2O2 and a molecular weight of 362.42 g/mol. Its IUPAC name is (2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID134520612
Molecular FormulaC20H24F2N2O2
Molecular Weight362.42 g/mol
Exact Mass362.18
IUPAC Name(2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc2c(c1)COc1cnc(C(F)F)cc1-2
InChIInChI=1S/C20H24F2N2O2/c1-12(2)8-20(3,23)11-26-14-4-5-15-13(6-14)10-25-18-9-24-17(19(21)22)7-16(15)18/h4-7,9,12,19H,8,10-11,23H2,1-3H3/t20-/m0/s1
InChIKeyQDADWMIEIRBUSZ-FQEVSTJZSA-N
XLogP4.72
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine (CID 134520612) is (2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc2c(c1)COc1cnc(C(F)F)cc1-2.
What is the InChIKey of (2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is QDADWMIEIRBUSZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24F2N2O2/c1-12(2)8-20(3,23)11-26-14-4-5-15-13(6-14)10-25-18-9-24-17(19(21)22)7-16(15)18/h4-7,9,12,19H,8,10-11,23H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 362.42 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(difluoromethyl)-6H-isochromeno[3,4-c]pyridin-8-yl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 134520612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).