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

C29H33FN2O2 — CID 167145598

IUPAC(E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)oct-1-en-3-ol
SMILESO[C@@H](/C=C/c1ccc(OCc2ccccc2)c(F)c1)CCCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C29H33FN2O2/c30-27-20-22(14-18-28(27)34-21-23-8-3-1-4-9-23)13-17-26(33)12-6-2-5-11-25-16-15-24-10-7-19-31-29(24)32-25/h1,3-4,8-9,13-18,20,26,33H,2,5-7,10-12,19,21H2,(H,31,32)/b17-13+/t26-/m1/s1
InChIKeyWOOJAICIJBPEDR-HHTJIARGSA-N
MW460.59 g/mol
LogP6.34
Rot. Bonds11

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

(E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)oct-1-en-3-ol (PubChem CID 167145598) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)oct-1-en-3-ol.

Molecular Properties

Compound Name(E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)oct-1-en-3-ol
PubChem CID167145598
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Name(E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)oct-1-en-3-ol
SMILESO[C@@H](/C=C/c1ccc(OCc2ccccc2)c(F)c1)CCCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C29H33FN2O2/c30-27-20-22(14-18-28(27)34-21-23-8-3-1-4-9-23)13-17-26(33)12-6-2-5-11-25-16-15-24-10-7-19-31-29(24)32-25/h1,3-4,8-9,13-18,20,26,33H,2,5-7,10-12,19,21H2,(H,31,32)/b17-13+/t26-/m1/s1
InChIKeyWOOJAICIJBPEDR-HHTJIARGSA-N
XLogP6.34
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 56.34
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)-8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)oct-1-en-3-ol?
The IUPAC name of (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)oct-1-en-3-ol (CID 167145598) is (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)oct-1-en-3-ol.
What is the SMILES notation for (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)oct-1-en-3-ol?
The canonical SMILES for (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)oct-1-en-3-ol is O[C@@H](/C=C/c1ccc(OCc2ccccc2)c(F)c1)CCCCCc1ccc2c(n1)NCCC2.
What is the InChIKey of (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)oct-1-en-3-ol?
The InChIKey is WOOJAICIJBPEDR-HHTJIARGSA-N. The full InChI is InChI=1S/C29H33FN2O2/c30-27-20-22(14-18-28(27)34-21-23-8-3-1-4-9-23)13-17-26(33)12-6-2-5-11-25-16-15-24-10-7-19-31-29(24)32-25/h1,3-4,8-9,13-18,20,26,33H,2,5-7,10-12,19,21H2,(H,31,32)/b17-13+/t26-/m1/s1.
What are the key properties of (E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)oct-1-en-3-ol?
(E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)oct-1-en-3-ol has a molecular weight of 460.59 g/mol, XLogP of 6.34, 11 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)-8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)oct-1-en-3-ol is sourced from PubChem (CID 167145598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).