1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one

C26H22FN5O — CID 134298356

IUPAC1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
SMILESO=C1N(Cc2ncc3ccc(F)cc3c2-c2cncnc2)c2ccccc2C12CCNCC2
InChIInChI=1S/C26H22FN5O/c27-19-6-5-17-14-31-22(24(20(17)11-19)18-12-29-16-30-13-18)15-32-23-4-2-1-3-21(23)26(25(32)33)7-9-28-10-8-26/h1-6,11-14,16,28H,7-10,15H2
InChIKeyJGFVFKNNPLSNRF-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.00
Rot. Bonds3

About 1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one

1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 134298356) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is 1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID134298356
Molecular FormulaC26H22FN5O
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC Name1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
SMILESO=C1N(Cc2ncc3ccc(F)cc3c2-c2cncnc2)c2ccccc2C12CCNCC2
InChIInChI=1S/C26H22FN5O/c27-19-6-5-17-14-31-22(24(20(17)11-19)18-12-29-16-30-13-18)15-32-23-4-2-1-3-21(23)26(25(32)33)7-9-28-10-8-26/h1-6,11-14,16,28H,7-10,15H2
InChIKeyJGFVFKNNPLSNRF-UHFFFAOYSA-N
XLogP4.00
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one (CID 134298356) is 1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one is O=C1N(Cc2ncc3ccc(F)cc3c2-c2cncnc2)c2ccccc2C12CCNCC2.
What is the InChIKey of 1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is JGFVFKNNPLSNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O/c27-19-6-5-17-14-31-22(24(20(17)11-19)18-12-29-16-30-13-18)15-32-23-4-2-1-3-21(23)26(25(32)33)7-9-28-10-8-26/h1-6,11-14,16,28H,7-10,15H2.
What are the key properties of 1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one?
1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 439.49 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 134298356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).