[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

C23H23F4N3O4 — CID 67690238

IUPAC[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
SMILESCC1C=CC(N)C2CN(c3cc(F)c4c(=O)c(OC(=O)O)cn(C5CC5)c4c3C(F)(F)F)CC12
InChIInChI=1S/C23H23F4N3O4/c1-10-2-5-15(28)13-8-29(7-12(10)13)16-6-14(24)18-20(19(16)23(25,26)27)30(11-3-4-11)9-17(21(18)31)34-22(32)33/h2,5-6,9-13,15H,3-4,7-8,28H2,1H3,(H,32,33)
InChIKeyUZKAXJQPUQNILU-UHFFFAOYSA-N
MW481.45 g/mol
LogP4.14
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)quinolin-3-yl] hydrogen carbonate

[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 (PubChem CID 67690238) has the molecular formula C23H23F4N3O4 and a molecular weight of 481.45 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)quinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[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
PubChem CID67690238
Molecular FormulaC23H23F4N3O4
Molecular Weight481.45 g/mol
Exact Mass481.16
IUPAC Name[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
SMILESCC1C=CC(N)C2CN(c3cc(F)c4c(=O)c(OC(=O)O)cn(C5CC5)c4c3C(F)(F)F)CC12
InChIInChI=1S/C23H23F4N3O4/c1-10-2-5-15(28)13-8-29(7-12(10)13)16-6-14(24)18-20(19(16)23(25,26)27)30(11-3-4-11)9-17(21(18)31)34-22(32)33/h2,5-6,9-13,15H,3-4,7-8,28H2,1H3,(H,32,33)
InChIKeyUZKAXJQPUQNILU-UHFFFAOYSA-N
XLogP4.14
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)quinolin-3-yl] hydrogen carbonate 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)quinoline-3-carboxylic acid
CID 19035214
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
[1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate
CID 67690625
(1-cyclopropyl-7,8-difluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847641
[5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67906277
[5-amino-1-cyclopropyl-8-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67847614
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[7-(4-amino-1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757931
(5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847636
[7-[1-(aminomethyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757968
[7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-8-fluoro-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate
CID 70208385
[1-cyclopropyl-7-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67901868

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)quinolin-3-yl] hydrogen carbonate?
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)quinolin-3-yl] hydrogen carbonate (CID 67690238) is [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.
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)quinolin-3-yl] hydrogen carbonate?
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)quinolin-3-yl] hydrogen carbonate is CC1C=CC(N)C2CN(c3cc(F)c4c(=O)c(OC(=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)quinolin-3-yl] hydrogen carbonate?
The InChIKey is UZKAXJQPUQNILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O4/c1-10-2-5-15(28)13-8-29(7-12(10)13)16-6-14(24)18-20(19(16)23(25,26)27)30(11-3-4-11)9-17(21(18)31)34-22(32)33/h2,5-6,9-13,15H,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)quinolin-3-yl] hydrogen carbonate?
[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 has a molecular weight of 481.45 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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)quinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67690238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).