1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

C26H22FN5O — CID 126544850

IUPAC1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESO=C1N(Cc2ncc3ccccc3c2-c2ccc(F)nc2)c2cnccc2C12CCNCC2
InChIInChI=1S/C26H22FN5O/c27-23-6-5-18(14-31-23)24-19-4-2-1-3-17(19)13-30-21(24)16-32-22-15-29-10-7-20(22)26(25(32)33)8-11-28-12-9-26/h1-7,10,13-15,28H,8-9,11-12,16H2
InChIKeyZNZKUHNMPKWCAK-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.00
Rot. Bonds3

About 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 126544850) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

Compound Name1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
PubChem CID126544850
Molecular FormulaC26H22FN5O
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC Name1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESO=C1N(Cc2ncc3ccccc3c2-c2ccc(F)nc2)c2cnccc2C12CCNCC2
InChIInChI=1S/C26H22FN5O/c27-23-6-5-18(14-31-23)24-19-4-2-1-3-17(19)13-30-21(24)16-32-22-15-29-10-7-20(22)26(25(32)33)8-11-28-12-9-26/h1-7,10,13-15,28H,8-9,11-12,16H2
InChIKeyZNZKUHNMPKWCAK-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The IUPAC name of 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 126544850) is 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.
What is the SMILES notation for 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The canonical SMILES for 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is O=C1N(Cc2ncc3ccccc3c2-c2ccc(F)nc2)c2cnccc2C12CCNCC2.
What is the InChIKey of 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The InChIKey is ZNZKUHNMPKWCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O/c27-23-6-5-18(14-31-23)24-19-4-2-1-3-17(19)13-30-21(24)16-32-22-15-29-10-7-20(22)26(25(32)33)8-11-28-12-9-26/h1-7,10,13-15,28H,8-9,11-12,16H2.
What are the key properties of 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-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'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 126544850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).