8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C20H19FN4O3 — CID 143167277

IUPAC8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C#N)C[C@@H](C)N1
InChIInChI=1S/C20H19FN4O3/c1-10-7-24(8-11(2)23-10)18-14(6-22)17-13(5-16(18)21)19(26)15(20(27)28)9-25(17)12-3-4-12/h5,9,11-12,23H,1,3-4,7-8H2,2H3,(H,27,28)/t11-/m1/s1
InChIKeyFQTVDURICJJLHO-LLVKDONJSA-N
MW382.40 g/mol
LogP2.36
Rot. Bonds3

About 8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 143167277) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID143167277
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C#N)C[C@@H](C)N1
InChIInChI=1S/C20H19FN4O3/c1-10-7-24(8-11(2)23-10)18-14(6-22)17-13(5-16(18)21)19(26)15(20(27)28)9-25(17)12-3-4-12/h5,9,11-12,23H,1,3-4,7-8H2,2H3,(H,27,28)/t11-/m1/s1
InChIKeyFQTVDURICJJLHO-LLVKDONJSA-N
XLogP2.36
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11257968
1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 19786469
7-[(4aS,7aS)-1-(2-cyanoethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15347195
1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587
6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 19776628
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
7-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 23131133
8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67565236
7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
7-[(4aS,7aS)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15347192
7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-6-fluoro-4-oxo-1-(2,2,3,3-tetradeuteriocyclopropyl)quinoline-3-carboxylic acid;hydrochloride
CID 171714221
7-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-8-ethynyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22857290

Frequently Asked Questions

What is the IUPAC name of 8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 143167277) is 8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is C=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C#N)C[C@@H](C)N1.
What is the InChIKey of 8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FQTVDURICJJLHO-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-10-7-24(8-11(2)23-10)18-14(6-22)17-13(5-16(18)21)19(26)15(20(27)28)9-25(17)12-3-4-12/h5,9,11-12,23H,1,3-4,7-8H2,2H3,(H,27,28)/t11-/m1/s1.
What are the key properties of 8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 382.40 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143167277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).