1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide

C26H30F2N4O4 — CID 175706311

IUPAC1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide
SMILESO=C(NC1CC(O)C1)c1cc(CNC(=O)N2CCC3(CC2)CC(O)c2ccccc2N3F)ccc1F
InChIInChI=1S/C26H30F2N4O4/c27-21-6-5-16(11-20(21)24(35)30-17-12-18(33)13-17)15-29-25(36)31-9-7-26(8-10-31)14-23(34)19-3-1-2-4-22(19)32(26)28/h1-6,11,17-18,23,33-34H,7-10,12-15H2,(H,29,36)(H,30,35)
InChIKeyACOLSHFMDBQEOW-UHFFFAOYSA-N
MW500.55 g/mol
LogP2.95
Rot. Bonds4

About 1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide

1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide (PubChem CID 175706311) has the molecular formula C26H30F2N4O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide
PubChem CID175706311
Molecular FormulaC26H30F2N4O4
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Name1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide
SMILESO=C(NC1CC(O)C1)c1cc(CNC(=O)N2CCC3(CC2)CC(O)c2ccccc2N3F)ccc1F
InChIInChI=1S/C26H30F2N4O4/c27-21-6-5-16(11-20(21)24(35)30-17-12-18(33)13-17)15-29-25(36)31-9-7-26(8-10-31)14-23(34)19-3-1-2-4-22(19)32(26)28/h1-6,11,17-18,23,33-34H,7-10,12-15H2,(H,29,36)(H,30,35)
InChIKeyACOLSHFMDBQEOW-UHFFFAOYSA-N
XLogP2.95
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.95
H-Bond Donors ≤ 54
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-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxamide
CID 175706275
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
N-[(3-carbamoyl-4-fluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide
CID 155573948
N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 23933937
4-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108898587
4,4-difluoro-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 154575378
N-[(3-carbamoyl-4-fluorophenyl)methyl]-6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxamide
CID 167564635
1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide
CID 30886315
N-benzyl-4-[(3-fluorobenzoyl)amino]piperidine-1-carboxamide
CID 24792699
N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxypiperidine-1-carboxamide
CID 87002970
N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide
CID 91641732

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide?
The IUPAC name of 1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide (CID 175706311) is 1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide is O=C(NC1CC(O)C1)c1cc(CNC(=O)N2CCC3(CC2)CC(O)c2ccccc2N3F)ccc1F.
What is the InChIKey of 1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide?
The InChIKey is ACOLSHFMDBQEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O4/c27-21-6-5-16(11-20(21)24(35)30-17-12-18(33)13-17)15-29-25(36)31-9-7-26(8-10-31)14-23(34)19-3-1-2-4-22(19)32(26)28/h1-6,11,17-18,23,33-34H,7-10,12-15H2,(H,29,36)(H,30,35).
What are the key properties of 1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide?
1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide has a molecular weight of 500.55 g/mol, XLogP of 2.95, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-[[4-fluoro-3-[(3-hydroxycyclobutyl)carbamoyl]phenyl]methyl]-4-hydroxyspiro[3,4-dihydroquinoline-2,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 175706311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).