6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide

C26H30F2N4O4 — CID 155573995

IUPAC6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide
SMILESC[C@H](O)CNC(=O)c1cc(CNC(=O)N2CCC3(CC2)CC(=O)c2cc(F)ccc2N3C)ccc1F
InChIInChI=1S/C26H30F2N4O4/c1-16(33)14-29-24(35)19-11-17(3-5-21(19)28)15-30-25(36)32-9-7-26(8-10-32)13-23(34)20-12-18(27)4-6-22(20)31(26)2/h3-6,11-12,16,33H,7-10,13-15H2,1-2H3,(H,29,35)(H,30,36)/t16-/m0/s1
InChIKeyBIRKLIPABCOZHJ-INIZCTEOSA-N
MW500.55 g/mol
LogP2.84
Rot. Bonds5

About 6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide

6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide (PubChem CID 155573995) has the molecular formula C26H30F2N4O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is 6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide
PubChem CID155573995
Molecular FormulaC26H30F2N4O4
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Name6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide
SMILESC[C@H](O)CNC(=O)c1cc(CNC(=O)N2CCC3(CC2)CC(=O)c2cc(F)ccc2N3C)ccc1F
InChIInChI=1S/C26H30F2N4O4/c1-16(33)14-29-24(35)19-11-17(3-5-21(19)28)15-30-25(36)32-9-7-26(8-10-32)13-23(34)20-12-18(27)4-6-22(20)31(26)2/h3-6,11-12,16,33H,7-10,13-15H2,1-2H3,(H,29,35)(H,30,36)/t16-/m0/s1
InChIKeyBIRKLIPABCOZHJ-INIZCTEOSA-N
XLogP2.84
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
(1R)-1-[5-(aminomethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;N-[[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluorophenyl]methyl]-6-fluoro-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide;6-fluoro-1-methylspiro[3H-quinoline-2,4'-piperidine]-4-one
CID 167657684
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
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
(2,4-difluorophenyl)methanamine;N-[(2,4-difluorophenyl)methyl]-6-fluoro-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide;6-fluoro-1-methylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane
CID 167637368
N-[(3-carbamoyl-4-fluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide
CID 155573948
methyl 2-fluoro-5-[[(6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carbonyl)amino]methyl]benzoate
CID 167612068
N-[(3-carbamoyl-4-fluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide
CID 167564635
6-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide
CID 167538457
1-fluoro-N-[[4-fluoro-3-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide
CID 175706275
6-fluoro-N-[[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]methyl]-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide
CID 155573776

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide?
The IUPAC name of 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) is 6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide is C[C@H](O)CNC(=O)c1cc(CNC(=O)N2CCC3(CC2)CC(=O)c2cc(F)ccc2N3C)ccc1F.
What is the InChIKey of 6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide?
The InChIKey is BIRKLIPABCOZHJ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30F2N4O4/c1-16(33)14-29-24(35)19-11-17(3-5-21(19)28)15-30-25(36)32-9-7-26(8-10-32)13-23(34)20-12-18(27)4-6-22(20)31(26)2/h3-6,11-12,16,33H,7-10,13-15H2,1-2H3,(H,29,35)(H,30,36)/t16-/m0/s1.
What are the key properties of 6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide?
6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide has a molecular weight of 500.55 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[[4-fluoro-3-[[(2S)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-1-methyl-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 155573995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).