[1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate

C21H22F3N3O5 — CID 70418123

IUPAC[1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate
SMILESCC(=O)CCN1CCN(c2c(F)c(F)c3c(=O)c(OC(=O)O)cn(C4CC4)c3c2F)CC1
InChIInChI=1S/C21H22F3N3O5/c1-11(28)4-5-25-6-8-26(9-7-25)19-16(23)15(22)14-18(17(19)24)27(12-2-3-12)10-13(20(14)29)32-21(30)31/h10,12H,2-9H2,1H3,(H,30,31)
InChIKeyMNEMARCXASHHNT-UHFFFAOYSA-N
MW453.42 g/mol
LogP2.91
Rot. Bonds6

About [1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate

[1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate (PubChem CID 70418123) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is [1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate
PubChem CID70418123
Molecular FormulaC21H22F3N3O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Name[1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate
SMILESCC(=O)CCN1CCN(c2c(F)c(F)c3c(=O)c(OC(=O)O)cn(C4CC4)c3c2F)CC1
InChIInChI=1S/C21H22F3N3O5/c1-11(28)4-5-25-6-8-26(9-7-25)19-16(23)15(22)14-18(17(19)24)27(12-2-3-12)10-13(20(14)29)32-21(30)31/h10,12H,2-9H2,1H3,(H,30,31)
InChIKeyMNEMARCXASHHNT-UHFFFAOYSA-N
XLogP2.91
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate with MolForge

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Launch Full Analysis

Related Compounds

2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid
CID 70419054
(1-cyclopropyl-7,8-difluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847641
[1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 22364250
3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid
CID 70464852
(5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847636
[8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 69343390
[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67802337
[1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate
CID 67690625
[5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate
CID 70418833
[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70474122
[1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67758773
[5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67906277

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate (CID 70418123) is [1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate is CC(=O)CCN1CCN(c2c(F)c(F)c3c(=O)c(OC(=O)O)cn(C4CC4)c3c2F)CC1.
What is the InChIKey of [1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate?
The InChIKey is MNEMARCXASHHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5/c1-11(28)4-5-25-6-8-26(9-7-25)19-16(23)15(22)14-18(17(19)24)27(12-2-3-12)10-13(20(14)29)32-21(30)31/h10,12H,2-9H2,1H3,(H,30,31).
What are the key properties of [1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate?
[1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate has a molecular weight of 453.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70418123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).