1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone

C25H24FN5O2 — CID 147090488

IUPAC1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cnco3)ccc2cn1)c1ccnc(N2CCN(CCF)CC2)c1
InChIInChI=1S/C25H24FN5O2/c26-4-6-30-7-9-31(10-8-30)25-13-18(3-5-28-25)23(32)14-22-12-21-11-19(24-16-27-17-33-24)1-2-20(21)15-29-22/h1-3,5,11-13,15-17H,4,6-10,14H2
InChIKeyBIRZERNLAYPVBW-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.80
Rot. Bonds7

About 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone

1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone (PubChem CID 147090488) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone
PubChem CID147090488
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cnco3)ccc2cn1)c1ccnc(N2CCN(CCF)CC2)c1
InChIInChI=1S/C25H24FN5O2/c26-4-6-30-7-9-31(10-8-30)25-13-18(3-5-28-25)23(32)14-22-12-21-11-19(24-16-27-17-33-24)1-2-20(21)15-29-22/h1-3,5,11-13,15-17H,4,6-10,14H2
InChIKeyBIRZERNLAYPVBW-UHFFFAOYSA-N
XLogP3.80
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(1-{[2-(4-Ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)carbonyl]-4-pyridin-2-ylpiperazine
CID 3239292
[1-[[5-Methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 5309518
2-[(5-Phenyl-1,3-oxazol-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
CID 67251377
2-[[3-(5-Methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
CID 67251882
2-[[2-(1,3-Oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
CID 67253338
US10138212, Example 70
CID 122444969
1-(2,2-difluoropropyl)-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 132056242
4-[(3-fluoroazetidin-1-yl)methyl]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 132056576
N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]-1-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
CID 132056599
2-(3-aminoazetidin-1-yl)-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 132057250
4-(dimethylamino)-N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559074
4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559080

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone (CID 147090488) is 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone is O=C(Cc1cc2cc(-c3cnco3)ccc2cn1)c1ccnc(N2CCN(CCF)CC2)c1.
What is the InChIKey of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone?
The InChIKey is BIRZERNLAYPVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c26-4-6-30-7-9-31(10-8-30)25-13-18(3-5-28-25)23(32)14-22-12-21-11-19(24-16-27-17-33-24)1-2-20(21)15-29-22/h1-3,5,11-13,15-17H,4,6-10,14H2.
What are the key properties of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone?
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone has a molecular weight of 445.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147090488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).