3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid

C27H23FN2O4 — CID 68813077

IUPAC3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid
SMILESCOC/C=C/c1nc(C(=O)O)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C27H23FN2O4/c1-33-13-5-8-23-22-15-20(14-18-9-11-21(28)12-10-18)16-29-24(22)26(25(30-23)27(31)32)34-17-19-6-3-2-4-7-19/h2-12,15-16H,13-14,17H2,1H3,(H,31,32)/b8-5+
InChIKeyIBRWBVDRFWGEPN-VMPITWQZSA-N
MW458.49 g/mol
LogP5.30
Rot. Bonds9

About 3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid

3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid (PubChem CID 68813077) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid
PubChem CID68813077
Molecular FormulaC27H23FN2O4
Molecular Weight458.49 g/mol
Exact Mass458.16
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid
SMILESCOC/C=C/c1nc(C(=O)O)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C27H23FN2O4/c1-33-13-5-8-23-22-15-20(14-18-9-11-21(28)12-10-18)16-29-24(22)26(25(30-23)27(31)32)34-17-19-6-3-2-4-7-19/h2-12,15-16H,13-14,17H2,1H3,(H,31,32)/b8-5+
InChIKeyIBRWBVDRFWGEPN-VMPITWQZSA-N
XLogP5.30
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid (CID 68813077) is 3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid is COC/C=C/c1nc(C(=O)O)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)cc12.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid?
The InChIKey is IBRWBVDRFWGEPN-VMPITWQZSA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-33-13-5-8-23-22-15-20(14-18-9-11-21(28)12-10-18)16-29-24(22)26(25(30-23)27(31)32)34-17-19-6-3-2-4-7-19/h2-12,15-16H,13-14,17H2,1H3,(H,31,32)/b8-5+.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid?
3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid has a molecular weight of 458.49 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-[(E)-3-methoxyprop-1-enyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylic acid is sourced from PubChem (CID 68813077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).