8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide

C25H26FN3O3 — CID 135141581

IUPAC8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
SMILESCONC(=O)N1CCC2(CCc3cc(-c4ccc5c(C)nccc5c4)cc(F)c3O2)CC1
InChIInChI=1S/C25H26FN3O3/c1-16-21-4-3-17(13-18(21)6-10-27-16)20-14-19-5-7-25(32-23(19)22(26)15-20)8-11-29(12-9-25)24(30)28-31-2/h3-4,6,10,13-15H,5,7-9,11-12H2,1-2H3,(H,28,30)
InChIKeyFQMQSBPGBPKXFQ-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.78
Rot. Bonds2

About 8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide

8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide (PubChem CID 135141581) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
PubChem CID135141581
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
SMILESCONC(=O)N1CCC2(CCc3cc(-c4ccc5c(C)nccc5c4)cc(F)c3O2)CC1
InChIInChI=1S/C25H26FN3O3/c1-16-21-4-3-17(13-18(21)6-10-27-16)20-14-19-5-7-25(32-23(19)22(26)15-20)8-11-29(12-9-25)24(30)28-31-2/h3-4,6,10,13-15H,5,7-9,11-12H2,1-2H3,(H,28,30)
InChIKeyFQMQSBPGBPKXFQ-UHFFFAOYSA-N
XLogP4.78
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
The IUPAC name of 8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide (CID 135141581) is 8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide is CONC(=O)N1CCC2(CCc3cc(-c4ccc5c(C)nccc5c4)cc(F)c3O2)CC1.
What is the InChIKey of 8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
The InChIKey is FQMQSBPGBPKXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-16-21-4-3-17(13-18(21)6-10-27-16)20-14-19-5-7-25(32-23(19)22(26)15-20)8-11-29(12-9-25)24(30)28-31-2/h3-4,6,10,13-15H,5,7-9,11-12H2,1-2H3,(H,28,30).
What are the key properties of 8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide has a molecular weight of 435.50 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-methoxy-6-(1-methylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 135141581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).