methyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

C26H20FN5O3 — CID 126545112

IUPACmethyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
SMILESCOC(=O)N1CC2(C1)C(=O)N(Cc1ncc3cc(F)ccc3c1-c1cccnc1)c1cnccc12
InChIInChI=1S/C26H20FN5O3/c1-35-25(34)31-14-26(15-31)20-6-8-29-12-22(20)32(24(26)33)13-21-23(16-3-2-7-28-10-16)19-5-4-18(27)9-17(19)11-30-21/h2-12H,13-15H2,1H3
InChIKeyRGGZBPSYQXRNIA-UHFFFAOYSA-N
MW469.48 g/mol
LogP3.70
Rot. Bonds3

About methyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

methyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (PubChem CID 126545112) has the molecular formula C26H20FN5O3 and a molecular weight of 469.48 g/mol. Its IUPAC name is methyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
PubChem CID126545112
Molecular FormulaC26H20FN5O3
Molecular Weight469.48 g/mol
Exact Mass469.16
IUPAC Namemethyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
SMILESCOC(=O)N1CC2(C1)C(=O)N(Cc1ncc3cc(F)ccc3c1-c1cccnc1)c1cnccc12
InChIInChI=1S/C26H20FN5O3/c1-35-25(34)31-14-26(15-31)20-6-8-29-12-22(20)32(24(26)33)13-21-23(16-3-2-7-28-10-16)19-5-4-18(27)9-17(19)11-30-21/h2-12H,13-15H2,1H3
InChIKeyRGGZBPSYQXRNIA-UHFFFAOYSA-N
XLogP3.70
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
The IUPAC name of methyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (CID 126545112) is methyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.
What is the SMILES notation for methyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
The canonical SMILES for methyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is COC(=O)N1CC2(C1)C(=O)N(Cc1ncc3cc(F)ccc3c1-c1cccnc1)c1cnccc12.
What is the InChIKey of methyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
The InChIKey is RGGZBPSYQXRNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O3/c1-35-25(34)31-14-26(15-31)20-6-8-29-12-22(20)32(24(26)33)13-21-23(16-3-2-7-28-10-16)19-5-4-18(27)9-17(19)11-30-21/h2-12H,13-15H2,1H3.
What are the key properties of methyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
methyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate has a molecular weight of 469.48 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-[(7-fluoro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is sourced from PubChem (CID 126545112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).