[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate

C19H21F2N3O4 — CID 67797137

IUPAC[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESC[C@@H]1[C@@H](N(C)C)CN1c1c(F)cc2c(=O)c(OC(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C19H21F2N3O4/c1-9-13(22(2)3)7-23(9)17-12(20)6-11-16(15(17)21)24(10-4-5-10)8-14(18(11)25)28-19(26)27/h6,8-10,13H,4-5,7H2,1-3H3,(H,26,27)/t9-,13+/m1/s1
InChIKeyNJOKZADMUUWNPT-RNCFNFMXSA-N
MW393.39 g/mol
LogP2.81
Rot. Bonds4

About [1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate

[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 67797137) has the molecular formula C19H21F2N3O4 and a molecular weight of 393.39 g/mol. Its IUPAC name is [1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID67797137
Molecular FormulaC19H21F2N3O4
Molecular Weight393.39 g/mol
Exact Mass393.15
IUPAC Name[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESC[C@@H]1[C@@H](N(C)C)CN1c1c(F)cc2c(=O)c(OC(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C19H21F2N3O4/c1-9-13(22(2)3)7-23(9)17-12(20)6-11-16(15(17)21)24(10-4-5-10)8-14(18(11)25)28-19(26)27/h6,8-10,13H,4-5,7H2,1-3H3,(H,26,27)/t9-,13+/m1/s1
InChIKeyNJOKZADMUUWNPT-RNCFNFMXSA-N
XLogP2.81
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67919952
[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
[8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382579
[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
[7-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67553109
[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
[6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70412082
[1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-7-propan-2-yl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67907202
[8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354136
1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19969821
[1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 23219352

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 67797137) is [1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate is C[C@@H]1[C@@H](N(C)C)CN1c1c(F)cc2c(=O)c(OC(=O)O)cn(C3CC3)c2c1F.
What is the InChIKey of [1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is NJOKZADMUUWNPT-RNCFNFMXSA-N. The full InChI is InChI=1S/C19H21F2N3O4/c1-9-13(22(2)3)7-23(9)17-12(20)6-11-16(15(17)21)24(10-4-5-10)8-14(18(11)25)28-19(26)27/h6,8-10,13H,4-5,7H2,1-3H3,(H,26,27)/t9-,13+/m1/s1.
What are the key properties of [1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 393.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67797137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).