ethyl 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate

C16H14F4N2O4 — CID 15023844

IUPACethyl 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(F)c(F)c(N)c2c1=O
InChIInChI=1S/C16H14F4N2O4/c1-2-25-15(24)7-5-22(6-3-4-6)12-8(13(7)23)11(21)9(17)10(18)14(12)26-16(19)20/h5-6,16H,2-4,21H2,1H3
InChIKeyBSYVHIDJTHDIOK-UHFFFAOYSA-N
MW374.29 g/mol
LogP2.97
Rot. Bonds5

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

ethyl 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 15023844) has the molecular formula C16H14F4N2O4 and a molecular weight of 374.29 g/mol. Its IUPAC name is ethyl 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID15023844
Molecular FormulaC16H14F4N2O4
Molecular Weight374.29 g/mol
Exact Mass374.09
IUPAC Nameethyl 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(F)c(F)c(N)c2c1=O
InChIInChI=1S/C16H14F4N2O4/c1-2-25-15(24)7-5-22(6-3-4-6)12-8(13(7)23)11(21)9(17)10(18)14(12)26-16(19)20/h5-6,16H,2-4,21H2,1H3
InChIKeyBSYVHIDJTHDIOK-UHFFFAOYSA-N
XLogP2.97
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 52.97
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-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate (CID 15023844) is ethyl 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(F)c(F)c(N)c2c1=O.
What is the InChIKey of ethyl 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is BSYVHIDJTHDIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N2O4/c1-2-25-15(24)7-5-22(6-3-4-6)12-8(13(7)23)11(21)9(17)10(18)14(12)26-16(19)20/h5-6,16H,2-4,21H2,1H3.
What are the key properties of ethyl 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
ethyl 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 374.29 g/mol, XLogP of 2.97, 5 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-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 15023844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).