4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile

C22H22FN3O3 — CID 11165353

IUPAC4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CCN(C)CCO)c(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C22H22FN3O3/c1-25(10-11-27)8-9-26-20(14-24)21(15-4-3-5-16(23)12-15)19-13-17(29-2)6-7-18(19)22(26)28/h3-7,12-13,27H,8-11H2,1-2H3
InChIKeyVUMPURKBOUWKBI-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.61
Rot. Bonds7

About 4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile

4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile (PubChem CID 11165353) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile
PubChem CID11165353
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CCN(C)CCO)c(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C22H22FN3O3/c1-25(10-11-27)8-9-26-20(14-24)21(15-4-3-5-16(23)12-15)19-13-17(29-2)6-7-18(19)22(26)28/h3-7,12-13,27H,8-11H2,1-2H3
InChIKeyVUMPURKBOUWKBI-UHFFFAOYSA-N
XLogP2.61
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile?
The IUPAC name of 4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile (CID 11165353) is 4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile is COc1ccc2c(=O)n(CCN(C)CCO)c(C#N)c(-c3cccc(F)c3)c2c1.
What is the InChIKey of 4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile?
The InChIKey is VUMPURKBOUWKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-25(10-11-27)8-9-26-20(14-24)21(15-4-3-5-16(23)12-15)19-13-17(29-2)6-7-18(19)22(26)28/h3-7,12-13,27H,8-11H2,1-2H3.
What are the key properties of 4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile?
4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile has a molecular weight of 395.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile is sourced from PubChem (CID 11165353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).