(1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione

C26H26ClF2N3O5 — CID 144561611

IUPAC(1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione
SMILESO=C1c2c(c3n(c(=O)c2O)[C@@]2(CC[C@H]4CC[C@H]42)N(CC(O)CF)C3=O)CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H26ClF2N3O5/c27-18-9-13(1-4-19(18)29)11-30-8-6-16-20(23(30)35)22(34)25(37)32-21(16)24(36)31(12-15(33)10-28)26(32)7-5-14-2-3-17(14)26/h1,4,9,14-15,17,33-34H,2-3,5-8,10-12H2/t14-,15?,17-,26-/m1/s1
InChIKeyCGNOTHHNLAGDFQ-OSOKRHRISA-N
MW533.96 g/mol
LogP2.80
Rot. Bonds5

About (1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione

(1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione (PubChem CID 144561611) has the molecular formula C26H26ClF2N3O5 and a molecular weight of 533.96 g/mol. Its IUPAC name is (1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione.

Molecular Properties

Compound Name(1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione
PubChem CID144561611
Molecular FormulaC26H26ClF2N3O5
Molecular Weight533.96 g/mol
Exact Mass533.15
IUPAC Name(1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione
SMILESO=C1c2c(c3n(c(=O)c2O)[C@@]2(CC[C@H]4CC[C@H]42)N(CC(O)CF)C3=O)CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H26ClF2N3O5/c27-18-9-13(1-4-19(18)29)11-30-8-6-16-20(23(30)35)22(34)25(37)32-21(16)24(36)31(12-15(33)10-28)26(32)7-5-14-2-3-17(14)26/h1,4,9,14-15,17,33-34H,2-3,5-8,10-12H2/t14-,15?,17-,26-/m1/s1
InChIKeyCGNOTHHNLAGDFQ-OSOKRHRISA-N
XLogP2.80
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.96
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione with MolForge

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Related Compounds

8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione
CID 123748164
8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(3-hydroxybutyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-ene]-1,5,7-trione
CID 123260011
(1'R,3R,5'S)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-[(2R)-2-hydroxypropyl]spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.1.0]hexane]-1,5,7-trione;(1'R,3R,5'S)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-[(2S)-2-hydroxypropyl]spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.1.0]hexane]-1,5,7-trione;[(2S)-1-[(1'R,3R,5'S)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.1.0]hexane]-2-yl]propan-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S)-1-[(1'R,3R,5'S)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.1.0]hexane]-2-yl]propan-2-yl] (2S)-2-amino-4-methylsulfanylbutanoate;dihydrochloride
CID 160752078
8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid
CID 123925819
(11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
CID 59344759
5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
CID 59344745
(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-8,13-dihydroxy-12,12,15-trimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
CID 54735108
5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(3-hydroxypropyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
CID 58505039
6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide
CID 69065871
8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-methyl-3-[2-(2-methylcyclopropyl)ethyl]-9,10-dihydro-3H-imidazo[5,1-a][2,6]naphthyridine-1,5,7-trione
CID 144561589
5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione
CID 54685910
2-(2-aminoethyl)-6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide
CID 54720506

Frequently Asked Questions

What is the IUPAC name of (1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione?
The IUPAC name of (1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione (CID 144561611) is (1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione.
What is the SMILES notation for (1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione?
The canonical SMILES for (1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione is O=C1c2c(c3n(c(=O)c2O)[C@@]2(CC[C@H]4CC[C@H]42)N(CC(O)CF)C3=O)CCN1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of (1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione?
The InChIKey is CGNOTHHNLAGDFQ-OSOKRHRISA-N. The full InChI is InChI=1S/C26H26ClF2N3O5/c27-18-9-13(1-4-19(18)29)11-30-8-6-16-20(23(30)35)22(34)25(37)32-21(16)24(36)31(12-15(33)10-28)26(32)7-5-14-2-3-17(14)26/h1,4,9,14-15,17,33-34H,2-3,5-8,10-12H2/t14-,15?,17-,26-/m1/s1.
What are the key properties of (1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione?
(1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione has a molecular weight of 533.96 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3R,5'R)-8-[(3-chloro-4-fluorophenyl)methyl]-2-(3-fluoro-2-hydroxypropyl)-6-hydroxyspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]heptane]-1,5,7-trione is sourced from PubChem (CID 144561611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).