1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C21H24FN3O4 — CID 25145555

IUPAC1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILES[2H]C1([2H])C2NC([2H])([2H])C([2H])([2H])C([2H])([2H])C2C([2H])([2H])N1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC
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)/i2D2,3D2,6D2,8D2,10D2
InChIKeyFABPRXSRWADJSP-UTFQPTJZSA-N
MW411.50 g/mol
LogP2.37
Rot. Bonds4

About 1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 25145555) has the molecular formula C21H24FN3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID25145555
Molecular FormulaC21H24FN3O4
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Name1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILES[2H]C1([2H])C2NC([2H])([2H])C([2H])([2H])C([2H])([2H])C2C([2H])([2H])N1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC
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)/i2D2,3D2,6D2,8D2,10D2
InChIKeyFABPRXSRWADJSP-UTFQPTJZSA-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 ≤ 500411.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
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-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
7-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67800647
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
(2S,3S,4S,5R,6S)-6-[7-[(4aS,7aS)-5,5,7,7-tetradeuterio-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162641635
7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 156699670
1-cyclopropyl-6-fluoro-7-[4-(1-hydroxy-2-methoxyethyl)piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143016382

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 25145555) is 1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is [2H]C1([2H])C2NC([2H])([2H])C([2H])([2H])C([2H])([2H])C2C([2H])([2H])N1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC.
What is the InChIKey of 1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FABPRXSRWADJSP-UTFQPTJZSA-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)/i2D2,3D2,6D2,8D2,10D2.
What are the key properties of 1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 411.50 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 1-cyclopropyl-7-(2,2,3,3,4,4,5,5,7,7-decadeuterio-4a,7a-dihydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 25145555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).