6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid

C20H19ClN4O3 — CID 19776628

IUPAC6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid
SMILESN#Cc1c(N2CC3CCC(C2)N3)c(Cl)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C20H19ClN4O3/c21-16-5-13-17(25(12-3-4-12)9-15(19(13)26)20(27)28)14(6-22)18(16)24-7-10-1-2-11(8-24)23-10/h5,9-12,23H,1-4,7-8H2,(H,27,28)
InChIKeyGMLBPIBXBAHZDB-UHFFFAOYSA-N
MW398.85 g/mol
LogP2.50
Rot. Bonds3

About 6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid

6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 19776628) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID19776628
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid
SMILESN#Cc1c(N2CC3CCC(C2)N3)c(Cl)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C20H19ClN4O3/c21-16-5-13-17(25(12-3-4-12)9-15(19(13)26)20(27)28)14(6-22)18(16)24-7-10-1-2-11(8-24)23-10/h5,9-12,23H,1-4,7-8H2,(H,27,28)
InChIKeyGMLBPIBXBAHZDB-UHFFFAOYSA-N
XLogP2.50
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 143167277
7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 19776611
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11257968
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
8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67565236
6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 19786469
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
8-cyano-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 19776635
methyl 7-chloro-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 18351232
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid (CID 19776628) is 6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid is N#Cc1c(N2CC3CCC(C2)N3)c(Cl)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is GMLBPIBXBAHZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c21-16-5-13-17(25(12-3-4-12)9-15(19(13)26)20(27)28)14(6-22)18(16)24-7-10-1-2-11(8-24)23-10/h5,9-12,23H,1-4,7-8H2,(H,27,28).
What are the key properties of 6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid?
6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 398.85 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19776628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).