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

C23H19ClF2N4O3 — CID 70207398

IUPAC7-[(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
SMILESN[C@@H]1C=CC[C@@H]2CN(c3ncc4c(=O)c(C(=O)O)cn(-c5ccc(F)cc5F)c4c3Cl)C[C@@H]21
InChIInChI=1S/C23H19ClF2N4O3/c24-19-20-13(7-28-22(19)29-8-11-2-1-3-17(27)14(11)9-29)21(31)15(23(32)33)10-30(20)18-5-4-12(25)6-16(18)26/h1,3-7,10-11,14,17H,2,8-9,27H2,(H,32,33)/t11-,14+,17-/m1/s1
InChIKeyXRNRRZGGYWJSNB-HYSWKAIVSA-N
MW472.88 g/mol
LogP3.36
Rot. Bonds3

About 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

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 (PubChem CID 70207398) has the molecular formula C23H19ClF2N4O3 and a molecular weight of 472.88 g/mol. Its IUPAC name is 7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylic acid
PubChem CID70207398
Molecular FormulaC23H19ClF2N4O3
Molecular Weight472.88 g/mol
Exact Mass472.11
IUPAC Name7-[(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
SMILESN[C@@H]1C=CC[C@@H]2CN(c3ncc4c(=O)c(C(=O)O)cn(-c5ccc(F)cc5F)c4c3Cl)C[C@@H]21
InChIInChI=1S/C23H19ClF2N4O3/c24-19-20-13(7-28-22(19)29-8-11-2-1-3-17(27)14(11)9-29)21(31)15(23(32)33)10-30(20)18-5-4-12(25)6-16(18)26/h1,3-7,10-11,14,17H,2,8-9,27H2,(H,32,33)/t11-,14+,17-/m1/s1
InChIKeyXRNRRZGGYWJSNB-HYSWKAIVSA-N
XLogP3.36
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 19374421
7-[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 98079436
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14962324
6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid
CID 90226048
7-[(1R,5R,6S)-5-amino-3-azabicyclo[4.1.0]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67789146
[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-[(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
bis(7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid);methanesulfonic acid
CID 173332414
7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 87098565

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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylic acid (CID 70207398) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@@H]1C=CC[C@@H]2CN(c3ncc4c(=O)c(C(=O)O)cn(-c5ccc(F)cc5F)c4c3Cl)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is XRNRRZGGYWJSNB-HYSWKAIVSA-N. The full InChI is InChI=1S/C23H19ClF2N4O3/c24-19-20-13(7-28-22(19)29-8-11-2-1-3-17(27)14(11)9-29)21(31)15(23(32)33)10-30(20)18-5-4-12(25)6-16(18)26/h1,3-7,10-11,14,17H,2,8-9,27H2,(H,32,33)/t11-,14+,17-/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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylic acid has a molecular weight of 472.88 g/mol, XLogP of 3.36, 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-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 70207398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).