1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide

C25H26F2N4O4 — CID 175706275

IUPAC1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide
SMILESO=C(NC1COC1)c1cc(CNC(=O)N2CCC3(CC2)CC(=O)c2ccccc2N3F)ccc1F
InChIInChI=1S/C25H26F2N4O4/c26-20-6-5-16(11-19(20)23(33)29-17-14-35-15-17)13-28-24(34)30-9-7-25(8-10-30)12-22(32)18-3-1-2-4-21(18)31(25)27/h1-6,11,17H,7-10,12-15H2,(H,28,34)(H,29,33)
InChIKeyMDXVTNNMCMHAJU-UHFFFAOYSA-N
MW484.50 g/mol
LogP2.98
Rot. Bonds4

About 1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide

1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide (PubChem CID 175706275) has the molecular formula C25H26F2N4O4 and a molecular weight of 484.50 g/mol. Its IUPAC name is 1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide
PubChem CID175706275
Molecular FormulaC25H26F2N4O4
Molecular Weight484.50 g/mol
Exact Mass484.19
IUPAC Name1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide
SMILESO=C(NC1COC1)c1cc(CNC(=O)N2CCC3(CC2)CC(=O)c2ccccc2N3F)ccc1F
InChIInChI=1S/C25H26F2N4O4/c26-20-6-5-16(11-19(20)23(33)29-17-14-35-15-17)13-28-24(34)30-9-7-25(8-10-30)12-22(32)18-3-1-2-4-21(18)31(25)27/h1-6,11,17H,7-10,12-15H2,(H,28,34)(H,29,33)
InChIKeyMDXVTNNMCMHAJU-UHFFFAOYSA-N
XLogP2.98
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide
CID 175706311
6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide
CID 155573995
6-fluoro-N-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide
CID 155574021
6-fluoro-N-[[4-fluoro-3-(2-methoxyethylamino)phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide
CID 155573996
N-[(3-carbamoyl-4-fluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide
CID 155573948
N-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4-fluorophenyl]methyl]-6-fluoro-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide
CID 155573826
N-[(3-carbamoyl-4-fluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide
CID 167564635
methyl 2-fluoro-5-[[(6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carbonyl)amino]methyl]benzoate
CID 167612068
6-fluoro-N-[[4-fluoro-3-[2-(2-oxopyrrolidin-1-yl)ethylamino]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide
CID 155574008
6-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide
CID 167538457
6,8-difluoro-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide
CID 155573811
N-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxamide
CID 90586068

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide?
The IUPAC name of 1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide (CID 175706275) is 1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide is O=C(NC1COC1)c1cc(CNC(=O)N2CCC3(CC2)CC(=O)c2ccccc2N3F)ccc1F.
What is the InChIKey of 1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide?
The InChIKey is MDXVTNNMCMHAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O4/c26-20-6-5-16(11-19(20)23(33)29-17-14-35-15-17)13-28-24(34)30-9-7-25(8-10-30)12-22(32)18-3-1-2-4-21(18)31(25)27/h1-6,11,17H,7-10,12-15H2,(H,28,34)(H,29,33).
What are the key properties of 1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide?
1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide has a molecular weight of 484.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 175706275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).