1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid

C22H28FN3O3 — CID 139636850

IUPAC1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(F)c(N2CC(N(C)C)C(C)(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C22H28FN3O3/c1-12-18-15(26(13-6-7-13)9-14(20(18)27)21(28)29)8-16(19(12)23)25-10-17(24(4)5)22(2,3)11-25/h8-9,13,17H,6-7,10-11H2,1-5H3,(H,28,29)
InChIKeyDBPSDMCJXHRXQW-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.26
Rot. Bonds4

About 1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 139636850) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID139636850
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(F)c(N2CC(N(C)C)C(C)(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C22H28FN3O3/c1-12-18-15(26(13-6-7-13)9-14(20(18)27)21(28)29)8-16(19(12)23)25-10-17(24(4)5)22(2,3)11-25/h8-9,13,17H,6-7,10-11H2,1-5H3,(H,28,29)
InChIKeyDBPSDMCJXHRXQW-UHFFFAOYSA-N
XLogP3.26
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-5-methyl-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 139636868
7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 139636874
1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate;hydrochloride
CID 139032857
1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 15382909
1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane
CID 143187150
6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-1-(2,2,3,3-tetradeuteriocyclopropyl)quinoline-3-carboxylic acid
CID 169441061
1-cyclopropyl-5,6-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14880213
1-cyclopropyl-6-fluoro-5-methyl-4-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)quinoline-3-carboxylic acid
CID 139633319
1-cyclopropyl-7-[3,3-dimethyl-4-(methylamino)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 139636866
1-cyclopropyl-7-[(7S)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 139640945
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896587
5-amino-7-[(4R)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 10524326

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid (CID 139636850) is 1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(F)c(N2CC(N(C)C)C(C)(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DBPSDMCJXHRXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-12-18-15(26(13-6-7-13)9-14(20(18)27)21(28)29)8-16(19(12)23)25-10-17(24(4)5)22(2,3)11-25/h8-9,13,17H,6-7,10-11H2,1-5H3,(H,28,29).
What are the key properties of 1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 401.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139636850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).