[1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate

C19H22FN3O4 — CID 67758773

IUPAC[1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCc1c(F)c(N2CCN(C)CC2)cc2c1c(=O)c(OC(=O)O)cn2C1CC1
InChIInChI=1S/C19H22FN3O4/c1-11-16-13(9-14(17(11)20)22-7-5-21(2)6-8-22)23(12-3-4-12)10-15(18(16)24)27-19(25)26/h9-10,12H,3-8H2,1-2H3,(H,25,26)
InChIKeyKCHABTSNLXYLBR-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.59
Rot. Bonds3

About [1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate

[1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 67758773) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is [1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID67758773
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name[1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCc1c(F)c(N2CCN(C)CC2)cc2c1c(=O)c(OC(=O)O)cn2C1CC1
InChIInChI=1S/C19H22FN3O4/c1-11-16-13(9-14(17(11)20)22-7-5-21(2)6-8-22)23(12-3-4-12)10-15(18(16)24)27-19(25)26/h9-10,12H,3-8H2,1-2H3,(H,25,26)
InChIKeyKCHABTSNLXYLBR-UHFFFAOYSA-N
XLogP2.59
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate with MolForge

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Related Compounds

[7-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6-fluoro-5-methyl-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67845340
1-cyclopropyl-5,6-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14880213
2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid
CID 70419054
3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid
CID 70464852
(1-cyclopropyl-7,8-difluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847641
1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate;hydrochloride
CID 139032857
1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 139636850
1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane
CID 143187150
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-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
[7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70447743

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate (CID 67758773) is [1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate is Cc1c(F)c(N2CCN(C)CC2)cc2c1c(=O)c(OC(=O)O)cn2C1CC1.
What is the InChIKey of [1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is KCHABTSNLXYLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-11-16-13(9-14(17(11)20)22-7-5-21(2)6-8-22)23(12-3-4-12)10-15(18(16)24)27-19(25)26/h9-10,12H,3-8H2,1-2H3,(H,25,26).
What are the key properties of [1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 375.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67758773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).