ethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate

C22H21FN2O4 — CID 54729999

IUPACethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC2CC2)c1=O
InChIInChI=1S/C22H21FN2O4/c1-2-29-22(28)18-20(26)19-17(25(21(18)27)12-14-3-4-14)10-15(11-24-19)9-13-5-7-16(23)8-6-13/h5-8,10-11,14,26H,2-4,9,12H2,1H3
InChIKeyMMIADXBECWJAKC-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.42
Rot. Bonds6

About ethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate

ethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 54729999) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is ethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID54729999
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Nameethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC2CC2)c1=O
InChIInChI=1S/C22H21FN2O4/c1-2-29-22(28)18-20(26)19-17(25(21(18)27)12-14-3-4-14)10-15(11-24-19)9-13-5-7-16(23)8-6-13/h5-8,10-11,14,26H,2-4,9,12H2,1H3
InChIKeyMMIADXBECWJAKC-UHFFFAOYSA-N
XLogP3.42
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (CID 54729999) is ethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC2CC2)c1=O.
What is the InChIKey of ethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is MMIADXBECWJAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-2-29-22(28)18-20(26)19-17(25(21(18)27)12-14-3-4-14)10-15(11-24-19)9-13-5-7-16(23)8-6-13/h5-8,10-11,14,26H,2-4,9,12H2,1H3.
What are the key properties of ethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 54729999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).