[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

C21H23ClFN3O4 — CID 87957429

IUPAC[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
SMILESCC1C2CCC(N(c3c(F)cc4c(=O)c(OC(=O)O)cn(C5CC5)c4c3Cl)C2)N1C
InChIInChI=1S/C21H23ClFN3O4/c1-10-11-3-6-16(24(10)2)26(8-11)19-14(23)7-13-18(17(19)22)25(12-4-5-12)9-15(20(13)27)30-21(28)29/h7,9-12,16H,3-6,8H2,1-2H3,(H,28,29)
InChIKeyTYMDVHVWLOOJGN-UHFFFAOYSA-N
MW435.88 g/mol
LogP4.06
Rot. Bonds3

About [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

[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 (PubChem CID 87957429) has the molecular formula C21H23ClFN3O4 and a molecular weight of 435.88 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87957429
Molecular FormulaC21H23ClFN3O4
Molecular Weight435.88 g/mol
Exact Mass435.14
IUPAC Name[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
SMILESCC1C2CCC(N(c3c(F)cc4c(=O)c(OC(=O)O)cn(C5CC5)c4c3Cl)C2)N1C
InChIInChI=1S/C21H23ClFN3O4/c1-10-11-3-6-16(24(10)2)26(8-11)19-14(23)7-13-18(17(19)22)25(12-4-5-12)9-15(20(13)27)30-21(28)29/h7,9-12,16H,3-6,8H2,1-2H3,(H,28,29)
InChIKeyTYMDVHVWLOOJGN-UHFFFAOYSA-N
XLogP4.06
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382579
[8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354136
[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67797137
[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
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 69343390
[8-chloro-1-cyclopropyl-6-fluoro-7-[2-(4-nitrophenyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67896503
[6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70412082
(5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847636
[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 23064896
[7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70280956
[7-(4-amino-1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757931

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1C2CCC(N(c3c(F)cc4c(=O)c(OC(=O)O)cn(C5CC5)c4c3Cl)C2)N1C.
What is the InChIKey of [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?
The InChIKey is TYMDVHVWLOOJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O4/c1-10-11-3-6-16(24(10)2)26(8-11)19-14(23)7-13-18(17(19)22)25(12-4-5-12)9-15(20(13)27)30-21(28)29/h7,9-12,16H,3-6,8H2,1-2H3,(H,28,29).
What are the key properties of [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?
[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 has a molecular weight of 435.88 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87957429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).