(6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate

C13H11ClFN3O4 — CID 70462754

IUPAC(6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate
SMILESNNc1c(Cl)cc2c(=O)c(OC(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C13H11ClFN3O4/c14-7-3-6-11(9(15)10(7)17-16)18(5-1-2-5)4-8(12(6)19)22-13(20)21/h3-5,17H,1-2,16H2,(H,20,21)
InChIKeyPVTRFNSZURWRJQ-UHFFFAOYSA-N
MW327.70 g/mol
LogP2.47
Rot. Bonds3

About (6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate

(6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate (PubChem CID 70462754) has the molecular formula C13H11ClFN3O4 and a molecular weight of 327.70 g/mol. Its IUPAC name is (6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate
PubChem CID70462754
Molecular FormulaC13H11ClFN3O4
Molecular Weight327.70 g/mol
Exact Mass327.04
IUPAC Name(6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate
SMILESNNc1c(Cl)cc2c(=O)c(OC(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C13H11ClFN3O4/c14-7-3-6-11(9(15)10(7)17-16)18(5-1-2-5)4-8(12(6)19)22-13(20)21/h3-5,17H,1-2,16H2,(H,20,21)
InChIKeyPVTRFNSZURWRJQ-UHFFFAOYSA-N
XLogP2.47
TPSA106.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.70
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[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
(7-chloro-1-cyclopropyl-8-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70473106
[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
(1-cyclopropyl-7,8-difluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847641
(6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70458067
7-amino-6-chloro-1-cyclopropyl-8-fluoro-3-methylquinolin-4-one
CID 57066161
[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-(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 (6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate?
The IUPAC name of (6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate (CID 70462754) is (6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate.
What is the SMILES notation for (6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate?
The canonical SMILES for (6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate is NNc1c(Cl)cc2c(=O)c(OC(=O)O)cn(C3CC3)c2c1F.
What is the InChIKey of (6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate?
The InChIKey is PVTRFNSZURWRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O4/c14-7-3-6-11(9(15)10(7)17-16)18(5-1-2-5)4-8(12(6)19)22-13(20)21/h3-5,17H,1-2,16H2,(H,20,21).
What are the key properties of (6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate?
(6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate has a molecular weight of 327.70 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate is sourced from PubChem (CID 70462754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).