3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile

C27H26FN3O — CID 89062929

IUPAC3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile
SMILESCc1c(CNc2ccc(CCC=O)c(F)c2)ccc2c1N(c1cccc(C#N)c1)CCC2
InChIInChI=1S/C27H26FN3O/c1-19-23(18-30-24-12-11-21(7-4-14-32)26(28)16-24)10-9-22-6-3-13-31(27(19)22)25-8-2-5-20(15-25)17-29/h2,5,8-12,14-16,30H,3-4,6-7,13,18H2,1H3
InChIKeyGJEJFXFTYUDHJF-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.83
Rot. Bonds7

About 3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile

3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile (PubChem CID 89062929) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile
PubChem CID89062929
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile
SMILESCc1c(CNc2ccc(CCC=O)c(F)c2)ccc2c1N(c1cccc(C#N)c1)CCC2
InChIInChI=1S/C27H26FN3O/c1-19-23(18-30-24-12-11-21(7-4-14-32)26(28)16-24)10-9-22-6-3-13-31(27(19)22)25-8-2-5-20(15-25)17-29/h2,5,8-12,14-16,30H,3-4,6-7,13,18H2,1H3
InChIKeyGJEJFXFTYUDHJF-UHFFFAOYSA-N
XLogP5.83
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile?
The IUPAC name of 3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile (CID 89062929) is 3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile.
What is the SMILES notation for 3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile?
The canonical SMILES for 3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile is Cc1c(CNc2ccc(CCC=O)c(F)c2)ccc2c1N(c1cccc(C#N)c1)CCC2.
What is the InChIKey of 3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile?
The InChIKey is GJEJFXFTYUDHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O/c1-19-23(18-30-24-12-11-21(7-4-14-32)26(28)16-24)10-9-22-6-3-13-31(27(19)22)25-8-2-5-20(15-25)17-29/h2,5,8-12,14-16,30H,3-4,6-7,13,18H2,1H3.
What are the key properties of 3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile?
3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile has a molecular weight of 427.52 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[3-fluoro-4-(3-oxopropyl)anilino]methyl]-8-methyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile is sourced from PubChem (CID 89062929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).