ethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate

C16H16F2N2O4 — CID 10520964

IUPACethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC)c(F)c(F)c(N)c2c1=O
InChIInChI=1S/C16H16F2N2O4/c1-3-24-16(22)8-6-20(7-4-5-7)13-9(14(8)21)12(19)10(17)11(18)15(13)23-2/h6-7H,3-5,19H2,1-2H3
InChIKeyBRHHPRFIEYTMNU-UHFFFAOYSA-N
MW338.31 g/mol
LogP2.38
Rot. Bonds4

About ethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate

ethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 10520964) has the molecular formula C16H16F2N2O4 and a molecular weight of 338.31 g/mol. Its IUPAC name is ethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
PubChem CID10520964
Molecular FormulaC16H16F2N2O4
Molecular Weight338.31 g/mol
Exact Mass338.11
IUPAC Nameethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC)c(F)c(F)c(N)c2c1=O
InChIInChI=1S/C16H16F2N2O4/c1-3-24-16(22)8-6-20(7-4-5-7)13-9(14(8)21)12(19)10(17)11(18)15(13)23-2/h6-7H,3-5,19H2,1-2H3
InChIKeyBRHHPRFIEYTMNU-UHFFFAOYSA-N
XLogP2.38
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate (CID 10520964) is ethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(OC)c(F)c(F)c(N)c2c1=O.
What is the InChIKey of ethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is BRHHPRFIEYTMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O4/c1-3-24-16(22)8-6-20(7-4-5-7)13-9(14(8)21)12(19)10(17)11(18)15(13)23-2/h6-7H,3-5,19H2,1-2H3.
What are the key properties of ethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
ethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 338.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10520964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).