6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one

C21H21ClFN3O — CID 68592510

IUPAC6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCCN(Cc4cccc(Cl)c4F)C3)ccc12
InChIInChI=1S/C21H21ClFN3O/c22-19-5-1-3-15(20(19)23)12-26-10-2-4-17(13-26)25-16-6-7-18-14(11-16)8-9-24-21(18)27/h1,3,5-9,11,17,25H,2,4,10,12-13H2,(H,24,27)
InChIKeyUHJVSBRIMLMWNC-UHFFFAOYSA-N
MW385.87 g/mol
LogP4.40
Rot. Bonds4

About 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one

6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one (PubChem CID 68592510) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
PubChem CID68592510
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCCN(Cc4cccc(Cl)c4F)C3)ccc12
InChIInChI=1S/C21H21ClFN3O/c22-19-5-1-3-15(20(19)23)12-26-10-2-4-17(13-26)25-16-6-7-18-14(11-16)8-9-24-21(18)27/h1,3,5-9,11,17,25H,2,4,10,12-13H2,(H,24,27)
InChIKeyUHJVSBRIMLMWNC-UHFFFAOYSA-N
XLogP4.40
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one (CID 68592510) is 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(NC3CCCN(Cc4cccc(Cl)c4F)C3)ccc12.
What is the InChIKey of 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is UHJVSBRIMLMWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c22-19-5-1-3-15(20(19)23)12-26-10-2-4-17(13-26)25-16-6-7-18-14(11-16)8-9-24-21(18)27/h1,3,5-9,11,17,25H,2,4,10,12-13H2,(H,24,27).
What are the key properties of 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 385.87 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 68592510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).