1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid

C20H21F2N3O3 — CID 67940770

IUPAC1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4=C(CNC4)C3)c(F)c21
InChIInChI=1S/C20H21F2N3O3/c1-20(2,3)25-9-13(19(27)28)18(26)12-4-14(21)17(15(22)16(12)25)24-7-10-5-23-6-11(10)8-24/h4,9,23H,5-8H2,1-3H3,(H,27,28)
InChIKeyIXOCNENZRVGZSZ-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.45
Rot. Bonds2

About 1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid

1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid (PubChem CID 67940770) has the molecular formula C20H21F2N3O3 and a molecular weight of 389.40 g/mol. Its IUPAC name is 1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
PubChem CID67940770
Molecular FormulaC20H21F2N3O3
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Name1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4=C(CNC4)C3)c(F)c21
InChIInChI=1S/C20H21F2N3O3/c1-20(2,3)25-9-13(19(27)28)18(26)12-4-14(21)17(15(22)16(12)25)24-7-10-5-23-6-11(10)8-24/h4,9,23H,5-8H2,1-3H3,(H,27,28)
InChIKeyIXOCNENZRVGZSZ-UHFFFAOYSA-N
XLogP2.45
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,8-difluoro-1-(2-fluoroethyl)-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 19908251
7-(3-aminopyrrolidin-1-yl)-1-tert-butyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19992244
8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 54361192
7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14795837
6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid
CID 56696331
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
1-tert-butyl-6-fluoro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 59439208
6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 1208020
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
7-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14795802

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid (CID 67940770) is 1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid is CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4=C(CNC4)C3)c(F)c21.
What is the InChIKey of 1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid?
The InChIKey is IXOCNENZRVGZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c1-20(2,3)25-9-13(19(27)28)18(26)12-4-14(21)17(15(22)16(12)25)24-7-10-5-23-6-11(10)8-24/h4,9,23H,5-8H2,1-3H3,(H,27,28).
What are the key properties of 1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid?
1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid has a molecular weight of 389.40 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 67940770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).