[7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate

C21H18ClF2N3O4 — CID 70345693

IUPAC[7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESN[C@@]12C=CC=C[C@@H]1CN(c1c(F)cc3c(=O)c(OC(=O)O)cn([C@H]4C[C@H]4F)c3c1Cl)C2
InChIInChI=1S/C21H18ClF2N3O4/c22-16-17-11(19(28)15(31-20(29)30)8-27(17)14-6-12(14)23)5-13(24)18(16)26-7-10-3-1-2-4-21(10,25)9-26/h1-5,8,10,12,14H,6-7,9,25H2,(H,29,30)/t10-,12-,14+,21-/m1/s1
InChIKeyPFLULFLKPIXMNG-YICJLSBWSA-N
MW449.84 g/mol
LogP3.39
Rot. Bonds3

About [7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate

[7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70345693) has the molecular formula C21H18ClF2N3O4 and a molecular weight of 449.84 g/mol. Its IUPAC name is [7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID70345693
Molecular FormulaC21H18ClF2N3O4
Molecular Weight449.84 g/mol
Exact Mass449.10
IUPAC Name[7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESN[C@@]12C=CC=C[C@@H]1CN(c1c(F)cc3c(=O)c(OC(=O)O)cn([C@H]4C[C@H]4F)c3c1Cl)C2
InChIInChI=1S/C21H18ClF2N3O4/c22-16-17-11(19(28)15(31-20(29)30)8-27(17)14-6-12(14)23)5-13(24)18(16)26-7-10-3-1-2-4-21(10,25)9-26/h1-5,8,10,12,14H,6-7,9,25H2,(H,29,30)/t10-,12-,14+,21-/m1/s1
InChIKeyPFLULFLKPIXMNG-YICJLSBWSA-N
XLogP3.39
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.84
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate with MolForge

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Related Compounds

7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22878418
7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67727278
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 68546781
[6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70143646
7-(3-aminopyrrolidin-1-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 54267722
[7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67794470
[8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354136
8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 54361192
[8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382579
[7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67847625
[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67189109
7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 54341473

Frequently Asked Questions

What is the IUPAC name of [7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70345693) is [7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate is N[C@@]12C=CC=C[C@@H]1CN(c1c(F)cc3c(=O)c(OC(=O)O)cn([C@H]4C[C@H]4F)c3c1Cl)C2.
What is the InChIKey of [7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is PFLULFLKPIXMNG-YICJLSBWSA-N. The full InChI is InChI=1S/C21H18ClF2N3O4/c22-16-17-11(19(28)15(31-20(29)30)8-27(17)14-6-12(14)23)5-13(24)18(16)26-7-10-3-1-2-4-21(10,25)9-26/h1-5,8,10,12,14H,6-7,9,25H2,(H,29,30)/t10-,12-,14+,21-/m1/s1.
What are the key properties of [7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
[7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 449.84 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70345693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).