7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid

C23H28FN3O3 — CID 142141182

IUPAC7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCCNC1([C@@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn(C5C[C@@H]5F)c4c3C)C2)CC1
InChIInChI=1S/C23H28FN3O3/c1-3-25-23(7-8-23)14-6-9-26(11-14)18-5-4-15-20(13(18)2)27(19-10-17(19)24)12-16(21(15)28)22(29)30/h4-5,12,14,17,19,25H,3,6-11H2,1-2H3,(H,29,30)/t14-,17+,19?/m1/s1
InChIKeyIYFOFTYDZYPQGD-DMRSJCKZSA-N
MW413.49 g/mol
LogP3.26
Rot. Bonds6

About 7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid

7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 142141182) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is 7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID142141182
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCCNC1([C@@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn(C5C[C@@H]5F)c4c3C)C2)CC1
InChIInChI=1S/C23H28FN3O3/c1-3-25-23(7-8-23)14-6-9-26(11-14)18-5-4-15-20(13(18)2)27(19-10-17(19)24)12-16(21(15)28)22(29)30/h4-5,12,14,17,19,25H,3,6-11H2,1-2H3,(H,29,30)/t14-,17+,19?/m1/s1
InChIKeyIYFOFTYDZYPQGD-DMRSJCKZSA-N
XLogP3.26
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 58882369
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-cyano-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 59306531
2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid
CID 163776913
7-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 174404376
5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 69138245
5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 77257599
6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 163756332
11-fluoro-2-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-6,14-dioxo-9-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),7-tetraene-7-carboxylic acid
CID 163675857
5-amino-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 69138165
(2S)-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 58882359
1-cyclopropyl-7-(4-hydroxypiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 10497488

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 142141182) is 7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid is CCNC1([C@@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn(C5C[C@@H]5F)c4c3C)C2)CC1.
What is the InChIKey of 7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is IYFOFTYDZYPQGD-DMRSJCKZSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-3-25-23(7-8-23)14-6-9-26(11-14)18-5-4-15-20(13(18)2)27(19-10-17(19)24)12-16(21(15)28)22(29)30/h4-5,12,14,17,19,25H,3,6-11H2,1-2H3,(H,29,30)/t14-,17+,19?/m1/s1.
What are the key properties of 7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?
7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 413.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 142141182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).