1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one

C31H29FN2O4 — CID 67869276

IUPAC1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one
SMILESCC(C)c1nc2c(ccc(=O)n2Cc2ccccc2)c(-c2ccc(F)cc2)c1C=C[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C31H29FN2O4/c1-19(2)30-25(13-12-24-16-23(35)17-28(37)38-24)29(21-8-10-22(32)11-9-21)26-14-15-27(36)34(31(26)33-30)18-20-6-4-3-5-7-20/h3-15,19,23-24,35H,16-18H2,1-2H3/t23-,24-/m1/s1
InChIKeyIYCVERBSEXNWFY-DNQXCXABSA-N
MW512.58 g/mol
LogP5.45
Rot. Bonds6

About 1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one

1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one (PubChem CID 67869276) has the molecular formula C31H29FN2O4 and a molecular weight of 512.58 g/mol. Its IUPAC name is 1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one
PubChem CID67869276
Molecular FormulaC31H29FN2O4
Molecular Weight512.58 g/mol
Exact Mass512.21
IUPAC Name1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one
SMILESCC(C)c1nc2c(ccc(=O)n2Cc2ccccc2)c(-c2ccc(F)cc2)c1C=C[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C31H29FN2O4/c1-19(2)30-25(13-12-24-16-23(35)17-28(37)38-24)29(21-8-10-22(32)11-9-21)26-14-15-27(36)34(31(26)33-30)18-20-6-4-3-5-7-20/h3-15,19,23-24,35H,16-18H2,1-2H3/t23-,24-/m1/s1
InChIKeyIYCVERBSEXNWFY-DNQXCXABSA-N
XLogP5.45
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one?
The IUPAC name of 1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one (CID 67869276) is 1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one?
The canonical SMILES for 1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one is CC(C)c1nc2c(ccc(=O)n2Cc2ccccc2)c(-c2ccc(F)cc2)c1C=C[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of 1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one?
The InChIKey is IYCVERBSEXNWFY-DNQXCXABSA-N. The full InChI is InChI=1S/C31H29FN2O4/c1-19(2)30-25(13-12-24-16-23(35)17-28(37)38-24)29(21-8-10-22(32)11-9-21)26-14-15-27(36)34(31(26)33-30)18-20-6-4-3-5-7-20/h3-15,19,23-24,35H,16-18H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of 1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one?
1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one has a molecular weight of 512.58 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one is sourced from PubChem (CID 67869276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).