4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile

C29H26FN3O2 — CID 118407483

IUPAC4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)ccc(F)c12
InChIInChI=1S/C29H26FN3O2/c1-18-16-33(17-19(2)35-18)23-10-8-22(9-11-23)25-15-32-28-24(21-6-4-20(14-31)5-7-21)12-13-26(30)27(28)29(25)34-3/h4-13,15,18-19H,16-17H2,1-3H3/t18-,19+
InChIKeyMEDRVFSHUMJWLJ-KDURUIRLSA-N
MW467.54 g/mol
LogP6.20
Rot. Bonds4

About 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile

4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 118407483) has the molecular formula C29H26FN3O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile
PubChem CID118407483
Molecular FormulaC29H26FN3O2
Molecular Weight467.54 g/mol
Exact Mass467.20
IUPAC Name4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)ccc(F)c12
InChIInChI=1S/C29H26FN3O2/c1-18-16-33(17-19(2)35-18)23-10-8-22(9-11-23)25-15-32-28-24(21-6-4-20(14-31)5-7-21)12-13-26(30)27(28)29(25)34-3/h4-13,15,18-19H,16-17H2,1-3H3/t18-,19+
InChIKeyMEDRVFSHUMJWLJ-KDURUIRLSA-N
XLogP6.20
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile (CID 118407483) is 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile is COc1c(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)ccc(F)c12.
What is the InChIKey of 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile?
The InChIKey is MEDRVFSHUMJWLJ-KDURUIRLSA-N. The full InChI is InChI=1S/C29H26FN3O2/c1-18-16-33(17-19(2)35-18)23-10-8-22(9-11-23)25-15-32-28-24(21-6-4-20(14-31)5-7-21)12-13-26(30)27(28)29(25)34-3/h4-13,15,18-19H,16-17H2,1-3H3/t18-,19+.
What are the key properties of 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile?
4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile has a molecular weight of 467.54 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).