(4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile

C21H16F2N4O2 — CID 166486607

IUPAC(4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
SMILESCc1ccc(OC(F)F)cc1N1C[C@H](C#N)N(c2cncc3ccccc23)C1=O
InChIInChI=1S/C21H16F2N4O2/c1-13-6-7-16(29-20(22)23)8-18(13)26-12-15(9-24)27(21(26)28)19-11-25-10-14-4-2-3-5-17(14)19/h2-8,10-11,15,20H,12H2,1H3/t15-/m0/s1
InChIKeyCBRTVQAMOHMJEZ-HNNXBMFYSA-N
MW394.38 g/mol
LogP4.48
Rot. Bonds4

About (4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile

(4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile (PubChem CID 166486607) has the molecular formula C21H16F2N4O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is (4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
PubChem CID166486607
Molecular FormulaC21H16F2N4O2
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name(4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
SMILESCc1ccc(OC(F)F)cc1N1C[C@H](C#N)N(c2cncc3ccccc23)C1=O
InChIInChI=1S/C21H16F2N4O2/c1-13-6-7-16(29-20(22)23)8-18(13)26-12-15(9-24)27(21(26)28)19-11-25-10-14-4-2-3-5-17(14)19/h2-8,10-11,15,20H,12H2,1H3/t15-/m0/s1
InChIKeyCBRTVQAMOHMJEZ-HNNXBMFYSA-N
XLogP4.48
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile?
The IUPAC name of (4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile (CID 166486607) is (4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile.
What is the SMILES notation for (4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile?
The canonical SMILES for (4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile is Cc1ccc(OC(F)F)cc1N1C[C@H](C#N)N(c2cncc3ccccc23)C1=O.
What is the InChIKey of (4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile?
The InChIKey is CBRTVQAMOHMJEZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H16F2N4O2/c1-13-6-7-16(29-20(22)23)8-18(13)26-12-15(9-24)27(21(26)28)19-11-25-10-14-4-2-3-5-17(14)19/h2-8,10-11,15,20H,12H2,1H3/t15-/m0/s1.
What are the key properties of (4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile?
(4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile has a molecular weight of 394.38 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile is sourced from PubChem (CID 166486607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).