3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C28H23FN4O — CID 59535005

IUPAC3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NC3CCN(C(=O)c4cccc(F)c4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C28H23FN4O/c29-24-6-2-5-22(15-24)28(34)33-11-8-25(9-12-33)32-27-16-23(14-21-7-10-31-18-26(21)27)20-4-1-3-19(13-20)17-30/h1-7,10,13-16,18,25,32H,8-9,11-12H2
InChIKeyLHMACCDDSJLPBB-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.63
Rot. Bonds4

About 3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 59535005) has the molecular formula C28H23FN4O and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID59535005
Molecular FormulaC28H23FN4O
Molecular Weight450.52 g/mol
Exact Mass450.19
IUPAC Name3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NC3CCN(C(=O)c4cccc(F)c4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C28H23FN4O/c29-24-6-2-5-22(15-24)28(34)33-11-8-25(9-12-33)32-27-16-23(14-21-7-10-31-18-26(21)27)20-4-1-3-19(13-20)17-30/h1-7,10,13-16,18,25,32H,8-9,11-12H2
InChIKeyLHMACCDDSJLPBB-UHFFFAOYSA-N
XLogP5.63
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59534932
3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59535325
3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 89018624
3-[8-[[1-(thiophene-2-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59534806
3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59535140
3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59534940
3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 70904083
4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide
CID 45275641
2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid
CID 67403874
3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 45274862
CID 89018635
CID 89018635
3-[8-[[1-(morpholine-2-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 45274242

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 59535005) is 3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4cccc(F)c4)CC3)c3cnccc3c2)c1.
What is the InChIKey of 3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is LHMACCDDSJLPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O/c29-24-6-2-5-22(15-24)28(34)33-11-8-25(9-12-33)32-27-16-23(14-21-7-10-31-18-26(21)27)20-4-1-3-19(13-20)17-30/h1-7,10,13-16,18,25,32H,8-9,11-12H2.
What are the key properties of 3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 450.52 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 59535005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).