(4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one

C15H14F2N2O2 — CID 131953503

IUPAC(4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one
SMILESCC1(C)OC(=O)c2ccccc2[C@H]1n1cncc1C(F)F
InChIInChI=1S/C15H14F2N2O2/c1-15(2)12(19-8-18-7-11(19)13(16)17)9-5-3-4-6-10(9)14(20)21-15/h3-8,12-13H,1-2H3/t12-/m1/s1
InChIKeyLAMQMSRGFJHTEW-GFCCVEGCSA-N
MW292.29 g/mol
LogP3.36
Rot. Bonds2

About (4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one

(4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one (PubChem CID 131953503) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is (4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one.

Molecular Properties

Compound Name(4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one
PubChem CID131953503
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Name(4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one
SMILESCC1(C)OC(=O)c2ccccc2[C@H]1n1cncc1C(F)F
InChIInChI=1S/C15H14F2N2O2/c1-15(2)12(19-8-18-7-11(19)13(16)17)9-5-3-4-6-10(9)14(20)21-15/h3-8,12-13H,1-2H3/t12-/m1/s1
InChIKeyLAMQMSRGFJHTEW-GFCCVEGCSA-N
XLogP3.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one?
The IUPAC name of (4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one (CID 131953503) is (4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one.
What is the SMILES notation for (4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one?
The canonical SMILES for (4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one is CC1(C)OC(=O)c2ccccc2[C@H]1n1cncc1C(F)F.
What is the InChIKey of (4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one?
The InChIKey is LAMQMSRGFJHTEW-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-15(2)12(19-8-18-7-11(19)13(16)17)9-5-3-4-6-10(9)14(20)21-15/h3-8,12-13H,1-2H3/t12-/m1/s1.
What are the key properties of (4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one?
(4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one has a molecular weight of 292.29 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[5-(difluoromethyl)imidazol-1-yl]-3,3-dimethyl-4H-isochromen-1-one is sourced from PubChem (CID 131953503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).