(E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol

C28H31FN2O2 — CID 154643161

IUPAC(E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
SMILESO[C@@H](/C=C/c1ccc(OCc2ccccc2)c(F)c1)CCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C28H31FN2O2/c29-26-19-21(13-17-27(26)33-20-22-7-2-1-3-8-22)12-16-25(32)11-5-4-10-24-15-14-23-9-6-18-30-28(23)31-24/h1-3,7-8,12-17,19,25,32H,4-6,9-11,18,20H2,(H,30,31)/b16-12+/t25-/m1/s1
InChIKeyCZNYHQPLSWAPAO-IMYWFDTISA-N
MW446.57 g/mol
LogP5.94
Rot. Bonds10

About (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol

(E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol (PubChem CID 154643161) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol.

Molecular Properties

Compound Name(E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
PubChem CID154643161
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name(E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
SMILESO[C@@H](/C=C/c1ccc(OCc2ccccc2)c(F)c1)CCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C28H31FN2O2/c29-26-19-21(13-17-27(26)33-20-22-7-2-1-3-8-22)12-16-25(32)11-5-4-10-24-15-14-23-9-6-18-30-28(23)31-24/h1-3,7-8,12-17,19,25,32H,4-6,9-11,18,20H2,(H,30,31)/b16-12+/t25-/m1/s1
InChIKeyCZNYHQPLSWAPAO-IMYWFDTISA-N
XLogP5.94
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol?
The IUPAC name of (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol (CID 154643161) is (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol.
What is the SMILES notation for (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol?
The canonical SMILES for (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol is O[C@@H](/C=C/c1ccc(OCc2ccccc2)c(F)c1)CCCCc1ccc2c(n1)NCCC2.
What is the InChIKey of (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol?
The InChIKey is CZNYHQPLSWAPAO-IMYWFDTISA-N. The full InChI is InChI=1S/C28H31FN2O2/c29-26-19-21(13-17-27(26)33-20-22-7-2-1-3-8-22)12-16-25(32)11-5-4-10-24-15-14-23-9-6-18-30-28(23)31-24/h1-3,7-8,12-17,19,25,32H,4-6,9-11,18,20H2,(H,30,31)/b16-12+/t25-/m1/s1.
What are the key properties of (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol?
(E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol has a molecular weight of 446.57 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol is sourced from PubChem (CID 154643161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).