[1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate

C23H27F2N3O4 — CID 23219352

IUPAC[1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCC(C)(C)/C=N/CC1CCN(c2c(F)cc3c(=O)c(OC(=O)O)cn(C4CC4)c3c2F)C1
InChIInChI=1S/C23H27F2N3O4/c1-23(2,3)12-26-9-13-6-7-27(10-13)20-16(24)8-15-19(18(20)25)28(14-4-5-14)11-17(21(15)29)32-22(30)31/h8,11-14H,4-7,9-10H2,1-3H3,(H,30,31)/b26-12+
InChIKeyNOQRDNSQYDRITJ-RPPGKUMJSA-N
MW447.48 g/mol
LogP4.61
Rot. Bonds5

About [1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate

[1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 23219352) has the molecular formula C23H27F2N3O4 and a molecular weight of 447.48 g/mol. Its IUPAC name is [1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID23219352
Molecular FormulaC23H27F2N3O4
Molecular Weight447.48 g/mol
Exact Mass447.20
IUPAC Name[1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCC(C)(C)/C=N/CC1CCN(c2c(F)cc3c(=O)c(OC(=O)O)cn(C4CC4)c3c2F)C1
InChIInChI=1S/C23H27F2N3O4/c1-23(2,3)12-26-9-13-6-7-27(10-13)20-16(24)8-15-19(18(20)25)28(14-4-5-14)11-17(21(15)29)32-22(30)31/h8,11-14H,4-7,9-10H2,1-3H3,(H,30,31)/b26-12+
InChIKeyNOQRDNSQYDRITJ-RPPGKUMJSA-N
XLogP4.61
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354136
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 23064896
[1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382754
[1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67919952
[1-cyclopropyl-6-fluoro-7-[(3S)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 66720253
[8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382579
[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67797137
dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate
CID 67880559
[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-(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-(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

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 23219352) is [1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate is CC(C)(C)/C=N/CC1CCN(c2c(F)cc3c(=O)c(OC(=O)O)cn(C4CC4)c3c2F)C1.
What is the InChIKey of [1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is NOQRDNSQYDRITJ-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H27F2N3O4/c1-23(2,3)12-26-9-13-6-7-27(10-13)20-16(24)8-15-19(18(20)25)28(14-4-5-14)11-17(21(15)29)32-22(30)31/h8,11-14H,4-7,9-10H2,1-3H3,(H,30,31)/b26-12+.
What are the key properties of [1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 447.48 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-7-[3-[(2,2-dimethylpropylideneamino)methyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 23219352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).