ethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate

C20H24FN3O4 — CID 56618658

IUPACethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(ON)C3)c(F)cn2c1=O
InChIInChI=1S/C20H24FN3O4/c1-3-27-20(26)15-8-14(12-4-5-12)17-11(2)18(16(21)10-24(17)19(15)25)23-7-6-13(9-23)28-22/h8,10,12-13H,3-7,9,22H2,1-2H3
InChIKeyILXSRXPKPWPNQC-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.27
Rot. Bonds5

About ethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate

ethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 56618658) has the molecular formula C20H24FN3O4 and a molecular weight of 389.43 g/mol. Its IUPAC name is ethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID56618658
Molecular FormulaC20H24FN3O4
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Nameethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(ON)C3)c(F)cn2c1=O
InChIInChI=1S/C20H24FN3O4/c1-3-27-20(26)15-8-14(12-4-5-12)17-11(2)18(16(21)10-24(17)19(15)25)23-7-6-13(9-23)28-22/h8,10,12-13H,3-7,9,22H2,1-2H3
InChIKeyILXSRXPKPWPNQC-UHFFFAOYSA-N
XLogP2.27
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate (CID 56618658) is ethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(ON)C3)c(F)cn2c1=O.
What is the InChIKey of ethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is ILXSRXPKPWPNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4/c1-3-27-20(26)15-8-14(12-4-5-12)17-11(2)18(16(21)10-24(17)19(15)25)23-7-6-13(9-23)28-22/h8,10,12-13H,3-7,9,22H2,1-2H3.
What are the key properties of ethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
ethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(3-aminooxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 56618658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).