ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate

C18H13F3N2O3 — CID 18549164

IUPACethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2nc3c(F)c(F)c(F)cc3cc2c1=O
InChIInChI=1S/C18H13F3N2O3/c1-2-26-18(25)11-7-23(9-3-4-9)17-10(16(11)24)5-8-6-12(19)13(20)14(21)15(8)22-17/h5-7,9H,2-4H2,1H3
InChIKeyKVUGNCDQYPNHHX-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.48
Rot. Bonds3

About ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate

ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate (PubChem CID 18549164) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
PubChem CID18549164
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Nameethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2nc3c(F)c(F)c(F)cc3cc2c1=O
InChIInChI=1S/C18H13F3N2O3/c1-2-26-18(25)11-7-23(9-3-4-9)17-10(16(11)24)5-8-6-12(19)13(20)14(21)15(8)22-17/h5-7,9H,2-4H2,1H3
InChIKeyKVUGNCDQYPNHHX-UHFFFAOYSA-N
XLogP3.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-cyclopropyl-7-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 22167225
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 1-cyclohexyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylate
CID 46947192
8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423819
ethyl 2-chloro-8-cyclopropyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 54383342
ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate
CID 10065267
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
ethyl 8-cyclopropyl-2-ethylsulfanyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 54392198
ethyl 15-cyclopropyl-21-fluoro-10-methyl-18-oxo-2,10,12,15-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,16,19-nonaene-17-carboxylate
CID 25068275
ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 139840412

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate (CID 18549164) is ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2nc3c(F)c(F)c(F)cc3cc2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
The InChIKey is KVUGNCDQYPNHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-2-26-18(25)11-7-23(9-3-4-9)17-10(16(11)24)5-8-6-12(19)13(20)14(21)15(8)22-17/h5-7,9H,2-4H2,1H3.
What are the key properties of ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate?
ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate has a molecular weight of 362.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate is sourced from PubChem (CID 18549164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).