ethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate

C17H15F3N2O2 — CID 142619963

IUPACethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)CN(c1cc(F)c(F)c(F)c1)CC2
InChIInChI=1S/C17H15F3N2O2/c1-2-24-17(23)15-5-10-3-4-22(9-11(10)8-21-15)12-6-13(18)16(20)14(19)7-12/h5-8H,2-4,9H2,1H3
InChIKeyPFUWAVCHFCCOTJ-UHFFFAOYSA-N
MW336.31 g/mol
LogP3.24
Rot. Bonds3

About ethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate

ethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate (PubChem CID 142619963) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is ethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate
PubChem CID142619963
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Nameethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)CN(c1cc(F)c(F)c(F)c1)CC2
InChIInChI=1S/C17H15F3N2O2/c1-2-24-17(23)15-5-10-3-4-22(9-11(10)8-21-15)12-6-13(18)16(20)14(19)7-12/h5-8H,2-4,9H2,1H3
InChIKeyPFUWAVCHFCCOTJ-UHFFFAOYSA-N
XLogP3.24
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate (CID 142619963) is ethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate is CCOC(=O)c1cc2c(cn1)CN(c1cc(F)c(F)c(F)c1)CC2.
What is the InChIKey of ethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate?
The InChIKey is PFUWAVCHFCCOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c1-2-24-17(23)15-5-10-3-4-22(9-11(10)8-21-15)12-6-13(18)16(20)14(19)7-12/h5-8H,2-4,9H2,1H3.
What are the key properties of ethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate?
ethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate has a molecular weight of 336.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3,4,5-trifluorophenyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxylate is sourced from PubChem (CID 142619963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).