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

C29H26FN3O2 — CID 118407160

IUPAC4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2F)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C29H26FN3O2/c1-18-16-33(17-19(2)35-18)22-11-12-24(27(30)13-22)26-15-32-28-23(5-4-6-25(28)29(26)34-3)21-9-7-20(14-31)8-10-21/h4-13,15,18-19H,16-17H2,1-3H3/t18-,19+
InChIKeyPBUHKNLIIRZEIW-KDURUIRLSA-N
MW467.54 g/mol
LogP6.20
Rot. Bonds4

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

4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 118407160) has the molecular formula C29H26FN3O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile
PubChem CID118407160
Molecular FormulaC29H26FN3O2
Molecular Weight467.54 g/mol
Exact Mass467.20
IUPAC Name4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2F)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C29H26FN3O2/c1-18-16-33(17-19(2)35-18)22-11-12-24(27(30)13-22)26-15-32-28-23(5-4-6-25(28)29(26)34-3)21-9-7-20(14-31)8-10-21/h4-13,15,18-19H,16-17H2,1-3H3/t18-,19+
InChIKeyPBUHKNLIIRZEIW-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

Analyze 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile with MolForge

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Related Compounds

4-[3-[4-[(2S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]-3-fluorobenzonitrile
CID 139470804
4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile
CID 118407483
8-(4-cyanophenyl)-3-[4-[(2R)-2,6-dimethylmorpholin-4-yl]phenyl]quinoline-4-carbonitrile
CID 126517828
4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126518389
4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile
CID 126518515
(2R)-4-[4-[8-(3,4-dichlorophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 126518314
4-[3-[(1E,3E,5Z)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cycloocta-1,3,5-trien-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 139470927
4-[4-chloro-3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-pyridinyl]quinolin-8-yl]benzonitrile
CID 118407328
N-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]-6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxamide
CID 126509856
4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxyquinolin-8-yl]cyclohexane-1-carbonitrile
CID 126518178
(2S,6R)-4-[4-[6-fluoro-8-(4-fluorophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 129258392
4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile
CID 118407567

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile (CID 118407160) is 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile is COc1c(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2F)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile?
The InChIKey is PBUHKNLIIRZEIW-KDURUIRLSA-N. The full InChI is InChI=1S/C29H26FN3O2/c1-18-16-33(17-19(2)35-18)22-11-12-24(27(30)13-22)26-15-32-28-23(5-4-6-25(28)29(26)34-3)21-9-7-20(14-31)8-10-21/h4-13,15,18-19H,16-17H2,1-3H3/t18-,19+.
What are the key properties of 4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile?
4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).