methyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate

C31H25FN2O4 — CID 59696317

IUPACmethyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(CO)cc2)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1
InChIInChI=1S/C31H25FN2O4/c1-37-31(36)29-30(38-19-22-5-3-2-4-6-22)28-26(27(34-29)24-11-7-21(18-35)8-12-24)16-23(17-33-28)15-20-9-13-25(32)14-10-20/h2-14,16-17,35H,15,18-19H2,1H3
InChIKeyWNMDBRYAPHULKI-UHFFFAOYSA-N
MW508.55 g/mol
LogP5.88
Rot. Bonds8

About methyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate (PubChem CID 59696317) has the molecular formula C31H25FN2O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
PubChem CID59696317
Molecular FormulaC31H25FN2O4
Molecular Weight508.55 g/mol
Exact Mass508.18
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(CO)cc2)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1
InChIInChI=1S/C31H25FN2O4/c1-37-31(36)29-30(38-19-22-5-3-2-4-6-22)28-26(27(34-29)24-11-7-21(18-35)8-12-24)16-23(17-33-28)15-20-9-13-25(32)14-10-20/h2-14,16-17,35H,15,18-19H2,1H3
InChIKeyWNMDBRYAPHULKI-UHFFFAOYSA-N
XLogP5.88
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate (CID 59696317) is methyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate is COC(=O)c1nc(-c2ccc(CO)cc2)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?
The InChIKey is WNMDBRYAPHULKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O4/c1-37-31(36)29-30(38-19-22-5-3-2-4-6-22)28-26(27(34-29)24-11-7-21(18-35)8-12-24)16-23(17-33-28)15-20-9-13-25(32)14-10-20/h2-14,16-17,35H,15,18-19H2,1H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate is sourced from PubChem (CID 59696317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).