7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid

C21H23F2N3O4 — CID 67272284

IUPAC7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid
SMILESNC1([C@@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)C2)CC1
InChIInChI=1S/C21H23F2N3O4/c22-20(23)30-18-15(25-8-5-11(9-25)21(24)6-7-21)4-3-13-16(18)26(12-1-2-12)10-14(17(13)27)19(28)29/h3-4,10-12,20H,1-2,5-9,24H2,(H,28,29)/t11-/m1/s1
InChIKeyQZPHMISTLUTVBL-LLVKDONJSA-N
MW419.43 g/mol
LogP2.95
Rot. Bonds6

About 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid

7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid (PubChem CID 67272284) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid
PubChem CID67272284
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid
SMILESNC1([C@@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)C2)CC1
InChIInChI=1S/C21H23F2N3O4/c22-20(23)30-18-15(25-8-5-11(9-25)21(24)6-7-21)4-3-13-16(18)26(12-1-2-12)10-14(17(13)27)19(28)29/h3-4,10-12,20H,1-2,5-9,24H2,(H,28,29)/t11-/m1/s1
InChIKeyQZPHMISTLUTVBL-LLVKDONJSA-N
XLogP2.95
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 67271866
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 58882369
6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 67271681
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-cyano-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 59306531
1-cyclopropyl-7-(3-cyclopropylpyrrolidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143050584
7-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69059595
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11257968
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 67271550
1-cyclopropyl-7-(4-hydroxypiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 10497488
7-[(3S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 134692782
1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid
CID 53476390
1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid
CID 25033198

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid (CID 67272284) is 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid is NC1([C@@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)C2)CC1.
What is the InChIKey of 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QZPHMISTLUTVBL-LLVKDONJSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c22-20(23)30-18-15(25-8-5-11(9-25)21(24)6-7-21)4-3-13-16(18)26(12-1-2-12)10-14(17(13)27)19(28)29/h3-4,10-12,20H,1-2,5-9,24H2,(H,28,29)/t11-/m1/s1.
What are the key properties of 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid?
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 419.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67272284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).