7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate

C23H27FN2O4 — CID 134312509

IUPAC7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(F)cc2)c2c(n1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H27FN2O4/c1-5-29-21(27)19-13-16(12-15-6-8-17(24)9-7-15)18-10-11-26(14-20(18)25-19)22(28)30-23(2,3)4/h6-9,13H,5,10-12,14H2,1-4H3
InChIKeyBFPZRHZXYJUXMR-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.28
Rot. Bonds4

About 7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate

7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate (PubChem CID 134312509) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate
PubChem CID134312509
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(F)cc2)c2c(n1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H27FN2O4/c1-5-29-21(27)19-13-16(12-15-6-8-17(24)9-7-15)18-10-11-26(14-20(18)25-19)22(28)30-23(2,3)4/h6-9,13H,5,10-12,14H2,1-4H3
InChIKeyBFPZRHZXYJUXMR-UHFFFAOYSA-N
XLogP4.28
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate (CID 134312509) is 7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate is CCOC(=O)c1cc(Cc2ccc(F)cc2)c2c(n1)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate?
The InChIKey is BFPZRHZXYJUXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-5-29-21(27)19-13-16(12-15-6-8-17(24)9-7-15)18-10-11-26(14-20(18)25-19)22(28)30-23(2,3)4/h6-9,13H,5,10-12,14H2,1-4H3.
What are the key properties of 7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate?
7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate has a molecular weight of 414.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate is sourced from PubChem (CID 134312509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).