7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid

C21H24FN3O4 — CID 76974450

IUPAC7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid
SMILES[2H]C1([2H])C([2H])([2H])C1([2H])n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4CCCN[C@@H]4C3)c(OC)c21
InChIInChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1/i4D2,5D2,12D
InChIKeyFABPRXSRWADJSP-NCPMANLFSA-N
MW406.47 g/mol
LogP2.37
Rot. Bonds4

About 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid

7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid (PubChem CID 76974450) has the molecular formula C21H24FN3O4 and a molecular weight of 406.47 g/mol. Its IUPAC name is 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid
PubChem CID76974450
Molecular FormulaC21H24FN3O4
Molecular Weight406.47 g/mol
Exact Mass406.21
IUPAC Name7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid
SMILES[2H]C1([2H])C([2H])([2H])C1([2H])n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4CCCN[C@@H]4C3)c(OC)c21
InChIInChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1/i4D2,5D2,12D
InChIKeyFABPRXSRWADJSP-NCPMANLFSA-N
XLogP2.37
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid with MolForge

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Related Compounds

7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11632736
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 4259
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143406805
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46916954
7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;copper(1+);1,10-phenanthroline;chloride;tetrafluoroborate
CID 52918282
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N,N-diethyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 24952109
7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 124668831
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one
CID 175168735
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid
CID 54734831
1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 167994020
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinolin-4-one
CID 56673587

Frequently Asked Questions

What is the IUPAC name of 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid?
The IUPAC name of 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid (CID 76974450) is 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid?
The canonical SMILES for 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid is [2H]C1([2H])C([2H])([2H])C1([2H])n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4CCCN[C@@H]4C3)c(OC)c21.
What is the InChIKey of 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid?
The InChIKey is FABPRXSRWADJSP-NCPMANLFSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1/i4D2,5D2,12D.
What are the key properties of 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid?
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid has a molecular weight of 406.47 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 76974450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).