[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

C20H21FN4O4 — CID 70208385

IUPAC[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
SMILESN[C@@H]1C=CC[C@@H]2CN(c3ncc4c(=O)c(OC(=O)O)cn(C5CC5)c4c3F)C[C@@H]21
InChIInChI=1S/C20H21FN4O4/c21-16-17-12(18(26)15(29-20(27)28)9-25(17)11-4-5-11)6-23-19(16)24-7-10-2-1-3-14(22)13(10)8-24/h1,3,6,9-11,13-14H,2,4-5,7-8,22H2,(H,27,28)/t10-,13+,14-/m1/s1
InChIKeyJQPSXMCGXKRWID-DDTOSNHZSA-N
MW400.41 g/mol
LogP2.27
Rot. Bonds3

About [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

[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 (PubChem CID 70208385) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID70208385
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name[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
SMILESN[C@@H]1C=CC[C@@H]2CN(c3ncc4c(=O)c(OC(=O)O)cn(C5CC5)c4c3F)C[C@@H]21
InChIInChI=1S/C20H21FN4O4/c21-16-17-12(18(26)15(29-20(27)28)9-25(17)11-4-5-11)6-23-19(16)24-7-10-2-1-3-14(22)13(10)8-24/h1,3,6,9-11,13-14H,2,4-5,7-8,22H2,(H,27,28)/t10-,13+,14-/m1/s1
InChIKeyJQPSXMCGXKRWID-DDTOSNHZSA-N
XLogP2.27
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-1-cyclopropyl-8-fluoro-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate with MolForge

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Related Compounds

[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
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-(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-(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-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-[(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-[(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-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate
CID 70207389
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70280956
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
(6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70462754

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is N[C@@H]1C=CC[C@@H]2CN(c3ncc4c(=O)c(OC(=O)O)cn(C5CC5)c4c3F)C[C@@H]21.
What is the InChIKey of [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?
The InChIKey is JQPSXMCGXKRWID-DDTOSNHZSA-N. The full InChI is InChI=1S/C20H21FN4O4/c21-16-17-12(18(26)15(29-20(27)28)9-25(17)11-4-5-11)6-23-19(16)24-7-10-2-1-3-14(22)13(10)8-24/h1,3,6,9-11,13-14H,2,4-5,7-8,22H2,(H,27,28)/t10-,13+,14-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 400.41 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1-cyclopropyl-8-fluoro-4-oxo-1,6-naphthyridin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70208385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).