7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

C23H23F4N3O3 — CID 19035214

IUPAC7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCC1C=CC(N)C2CN(c3cc(F)c4c(=O)c(C(=O)O)cn(C5CC5)c4c3C(F)(F)F)CC12
InChIInChI=1S/C23H23F4N3O3/c1-10-2-5-16(28)13-8-29(7-12(10)13)17-6-15(24)18-20(19(17)23(25,26)27)30(11-3-4-11)9-14(21(18)31)22(32)33/h2,5-6,9-13,16H,3-4,7-8,28H2,1H3,(H,32,33)
InChIKeyDQVMMHUJACZIGH-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.78
Rot. Bonds3

About 7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 19035214) has the molecular formula C23H23F4N3O3 and a molecular weight of 465.45 g/mol. Its IUPAC name is 7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID19035214
Molecular FormulaC23H23F4N3O3
Molecular Weight465.45 g/mol
Exact Mass465.17
IUPAC Name7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCC1C=CC(N)C2CN(c3cc(F)c4c(=O)c(C(=O)O)cn(C5CC5)c4c3C(F)(F)F)CC12
InChIInChI=1S/C23H23F4N3O3/c1-10-2-5-16(28)13-8-29(7-12(10)13)17-6-15(24)18-20(19(17)23(25,26)27)30(11-3-4-11)9-14(21(18)31)22(32)33/h2,5-6,9-13,16H,3-4,7-8,28H2,1H3,(H,32,33)
InChIKeyDQVMMHUJACZIGH-UHFFFAOYSA-N
XLogP3.78
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid with MolForge

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Related Compounds

[7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate
CID 67690238
7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 19035228
7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19374416
7-(4-amino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-5,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67872977
7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14988953
5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 20773338
5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 18648908
5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10341649
1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 10000645
5-amino-7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 10738164

Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (CID 19035214) is 7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is CC1C=CC(N)C2CN(c3cc(F)c4c(=O)c(C(=O)O)cn(C5CC5)c4c3C(F)(F)F)CC12.
What is the InChIKey of 7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is DQVMMHUJACZIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O3/c1-10-2-5-16(28)13-8-29(7-12(10)13)17-6-15(24)18-20(19(17)23(25,26)27)30(11-3-4-11)9-14(21(18)31)22(32)33/h2,5-6,9-13,16H,3-4,7-8,28H2,1H3,(H,32,33).
What are the key properties of 7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 465.45 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 19035214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).