ethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate

C26H26F2N2O2 — CID 118902627

IUPACethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)C(C)(C)N(Cc1ccccc1)CC2
InChIInChI=1S/C26H26F2N2O2/c1-4-32-25(31)23-15-21(19-11-10-18(27)14-22(19)28)20-12-13-30(26(2,3)24(20)29-23)16-17-8-6-5-7-9-17/h5-11,14-15H,4,12-13,16H2,1-3H3
InChIKeyGDPXOAVIJOICDA-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.50
Rot. Bonds5

About ethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate

ethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate (PubChem CID 118902627) has the molecular formula C26H26F2N2O2 and a molecular weight of 436.50 g/mol. Its IUPAC name is ethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate
PubChem CID118902627
Molecular FormulaC26H26F2N2O2
Molecular Weight436.50 g/mol
Exact Mass436.20
IUPAC Nameethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)C(C)(C)N(Cc1ccccc1)CC2
InChIInChI=1S/C26H26F2N2O2/c1-4-32-25(31)23-15-21(19-11-10-18(27)14-22(19)28)20-12-13-30(26(2,3)24(20)29-23)16-17-8-6-5-7-9-17/h5-11,14-15H,4,12-13,16H2,1-3H3
InChIKeyGDPXOAVIJOICDA-UHFFFAOYSA-N
XLogP5.50
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate?
The IUPAC name of ethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate (CID 118902627) is ethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate.
What is the SMILES notation for ethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate?
The canonical SMILES for ethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)C(C)(C)N(Cc1ccccc1)CC2.
What is the InChIKey of ethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate?
The InChIKey is GDPXOAVIJOICDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2/c1-4-32-25(31)23-15-21(19-11-10-18(27)14-22(19)28)20-12-13-30(26(2,3)24(20)29-23)16-17-8-6-5-7-9-17/h5-11,14-15H,4,12-13,16H2,1-3H3.
What are the key properties of ethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate?
ethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate has a molecular weight of 436.50 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzyl-4-(2,4-difluorophenyl)-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate is sourced from PubChem (CID 118902627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).