(1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol

C25H24FN5O6 — CID 177226946

IUPAC(1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c(C[C@H](O)C3OCC(n4cc(-c5ccc6c(c5)OCCO6)nn4)CO3)c2n1
InChIInChI=1S/C25H24FN5O6/c1-33-23-5-3-18-24(28-23)16(17(26)10-27-18)9-20(32)25-36-12-15(13-37-25)31-11-19(29-30-31)14-2-4-21-22(8-14)35-7-6-34-21/h2-5,8,10-11,15,20,25,32H,6-7,9,12-13H2,1H3/t15?,20-,25?/m0/s1
InChIKeyGDRXFRJRCZIMKM-RSASLARPSA-N
MW509.49 g/mol
LogP2.32
Rot. Bonds6

About (1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol

(1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol (PubChem CID 177226946) has the molecular formula C25H24FN5O6 and a molecular weight of 509.49 g/mol. Its IUPAC name is (1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
PubChem CID177226946
Molecular FormulaC25H24FN5O6
Molecular Weight509.49 g/mol
Exact Mass509.17
IUPAC Name(1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c(C[C@H](O)C3OCC(n4cc(-c5ccc6c(c5)OCCO6)nn4)CO3)c2n1
InChIInChI=1S/C25H24FN5O6/c1-33-23-5-3-18-24(28-23)16(17(26)10-27-18)9-20(32)25-36-12-15(13-37-25)31-11-19(29-30-31)14-2-4-21-22(8-14)35-7-6-34-21/h2-5,8,10-11,15,20,25,32H,6-7,9,12-13H2,1H3/t15?,20-,25?/m0/s1
InChIKeyGDRXFRJRCZIMKM-RSASLARPSA-N
XLogP2.32
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The IUPAC name of (1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol (CID 177226946) is (1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol.
What is the SMILES notation for (1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The canonical SMILES for (1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol is COc1ccc2ncc(F)c(C[C@H](O)C3OCC(n4cc(-c5ccc6c(c5)OCCO6)nn4)CO3)c2n1.
What is the InChIKey of (1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The InChIKey is GDRXFRJRCZIMKM-RSASLARPSA-N. The full InChI is InChI=1S/C25H24FN5O6/c1-33-23-5-3-18-24(28-23)16(17(26)10-27-18)9-20(32)25-36-12-15(13-37-25)31-11-19(29-30-31)14-2-4-21-22(8-14)35-7-6-34-21/h2-5,8,10-11,15,20,25,32H,6-7,9,12-13H2,1H3/t15?,20-,25?/m0/s1.
What are the key properties of (1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
(1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol has a molecular weight of 509.49 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol is sourced from PubChem (CID 177226946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).