7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid

C21H22ClFN4O3 — CID 70206988

IUPAC7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid
SMILESCc1nc(N2C[C@H]3CC=C[C@@H](N)[C@H]3C2)c(Cl)c2c1c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F
InChIInChI=1S/C21H22ClFN4O3/c1-9-16-18(27(15-5-13(15)23)8-12(19(16)28)21(29)30)17(22)20(25-9)26-6-10-3-2-4-14(24)11(10)7-26/h2,4,8,10-11,13-15H,3,5-7,24H2,1H3,(H,29,30)/t10-,11+,13+,14-,15-/m1/s1
InChIKeyGJHOQQXYAXHNHL-ZVJHWVFESA-N
MW432.88 g/mol
LogP2.68
Rot. Bonds3

About 7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid

7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid (PubChem CID 70206988) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is 7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid
PubChem CID70206988
Molecular FormulaC21H22ClFN4O3
Molecular Weight432.88 g/mol
Exact Mass432.14
IUPAC Name7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid
SMILESCc1nc(N2C[C@H]3CC=C[C@@H](N)[C@H]3C2)c(Cl)c2c1c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F
InChIInChI=1S/C21H22ClFN4O3/c1-9-16-18(27(15-5-13(15)23)8-12(19(16)28)21(29)30)17(22)20(25-9)26-6-10-3-2-4-14(24)11(10)7-26/h2,4,8,10-11,13-15H,3,5-7,24H2,1H3,(H,29,30)/t10-,11+,13+,14-,15-/m1/s1
InChIKeyGJHOQQXYAXHNHL-ZVJHWVFESA-N
XLogP2.68
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid with MolForge

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Related Compounds

7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-(2-fluorocyclopropyl)-4-oxo-1,6-naphthyridine-3-carboxylic acid
CID 70208136
7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylic acid
CID 163921286
[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-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylic acid
CID 70207398
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-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10341649
5,8-dichloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 19374411
7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-5-hydroxy-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 67271541
[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
7-(3-aminopyrrolidin-1-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 54267722
7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 67784720
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 68546781

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid (CID 70206988) is 7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid is Cc1nc(N2C[C@H]3CC=C[C@@H](N)[C@H]3C2)c(Cl)c2c1c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F.
What is the InChIKey of 7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid?
The InChIKey is GJHOQQXYAXHNHL-ZVJHWVFESA-N. The full InChI is InChI=1S/C21H22ClFN4O3/c1-9-16-18(27(15-5-13(15)23)8-12(19(16)28)21(29)30)17(22)20(25-9)26-6-10-3-2-4-14(24)11(10)7-26/h2,4,8,10-11,13-15H,3,5-7,24H2,1H3,(H,29,30)/t10-,11+,13+,14-,15-/m1/s1.
What are the key properties of 7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid?
7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid has a molecular weight of 432.88 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-5-methyl-4-oxo-1,6-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 70206988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).