[8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate

C21H25ClFN3O6 — CID 69343390

IUPAC[8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2c(Cl)c(N3CCN(CCOCCO)CC3)c(F)cc2c1=O
InChIInChI=1S/C21H25ClFN3O6/c22-17-18-14(20(28)16(32-21(29)30)12-26(18)13-1-2-13)11-15(23)19(17)25-5-3-24(4-6-25)7-9-31-10-8-27/h11-13,27H,1-10H2,(H,29,30)
InChIKeyRJNAMCZWIPZDCO-UHFFFAOYSA-N
MW469.90 g/mol
LogP2.32
Rot. Bonds8

About [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate

[8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 69343390) has the molecular formula C21H25ClFN3O6 and a molecular weight of 469.90 g/mol. Its IUPAC name is [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID69343390
Molecular FormulaC21H25ClFN3O6
Molecular Weight469.90 g/mol
Exact Mass469.14
IUPAC Name[8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2c(Cl)c(N3CCN(CCOCCO)CC3)c(F)cc2c1=O
InChIInChI=1S/C21H25ClFN3O6/c22-17-18-14(20(28)16(32-21(29)30)12-26(18)13-1-2-13)11-15(23)19(17)25-5-3-24(4-6-25)7-9-31-10-8-27/h11-13,27H,1-10H2,(H,29,30)
InChIKeyRJNAMCZWIPZDCO-UHFFFAOYSA-N
XLogP2.32
TPSA104.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate
CID 69387734
[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 69383683
[8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354136
1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143167274
[8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382579
[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67189109
3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid
CID 70464852
[8-chloro-1-cyclopropyl-7-(5,6-dimethyl-2,6-diazabicyclo[2.2.2]octan-2-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87957429
1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide;1,1-difluoroethane
CID 143167266
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate
CID 70418123
[1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67919952

Frequently Asked Questions

What is the IUPAC name of [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (CID 69343390) is [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(C2CC2)c2c(Cl)c(N3CCN(CCOCCO)CC3)c(F)cc2c1=O.
What is the InChIKey of [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is RJNAMCZWIPZDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O6/c22-17-18-14(20(28)16(32-21(29)30)12-26(18)13-1-2-13)11-15(23)19(17)25-5-3-24(4-6-25)7-9-31-10-8-27/h11-13,27H,1-10H2,(H,29,30).
What are the key properties of [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
[8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 469.90 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 69343390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).