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

C24H26FN3O6 — CID 164622331

IUPAC(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c(C[C@H](O)C3OCC(NCc4ccc5c(c4)OCCO5)CO3)c2n1
InChIInChI=1S/C24H26FN3O6/c1-30-22-5-3-18-23(28-22)16(17(25)11-27-18)9-19(29)24-33-12-15(13-34-24)26-10-14-2-4-20-21(8-14)32-7-6-31-20/h2-5,8,11,15,19,24,26,29H,6-7,9-10,12-13H2,1H3/t15?,19-,24?/m0/s1
InChIKeyYERDVHADHPXHFF-ZEVUCKTBSA-N
MW471.49 g/mol
LogP1.98
Rot. Bonds7

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

(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol (PubChem CID 164622331) has the molecular formula C24H26FN3O6 and a molecular weight of 471.49 g/mol. Its IUPAC name is (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
PubChem CID164622331
Molecular FormulaC24H26FN3O6
Molecular Weight471.49 g/mol
Exact Mass471.18
IUPAC Name(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c(C[C@H](O)C3OCC(NCc4ccc5c(c4)OCCO5)CO3)c2n1
InChIInChI=1S/C24H26FN3O6/c1-30-22-5-3-18-23(28-22)16(17(25)11-27-18)9-19(29)24-33-12-15(13-34-24)26-10-14-2-4-20-21(8-14)32-7-6-31-20/h2-5,8,11,15,19,24,26,29H,6-7,9-10,12-13H2,1H3/t15?,19-,24?/m0/s1
InChIKeyYERDVHADHPXHFF-ZEVUCKTBSA-N
XLogP1.98
TPSA104.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The IUPAC name of (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol (CID 164622331) is (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The canonical SMILES for (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-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(NCc4ccc5c(c4)OCCO5)CO3)c2n1.
What is the InChIKey of (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The InChIKey is YERDVHADHPXHFF-ZEVUCKTBSA-N. The full InChI is InChI=1S/C24H26FN3O6/c1-30-22-5-3-18-23(28-22)16(17(25)11-27-18)9-19(29)24-33-12-15(13-34-24)26-10-14-2-4-20-21(8-14)32-7-6-31-20/h2-5,8,11,15,19,24,26,29H,6-7,9-10,12-13H2,1H3/t15?,19-,24?/m0/s1.
What are the key properties of (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol has a molecular weight of 471.49 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol is sourced from PubChem (CID 164622331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).