(1S)-1-[5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol

C22H24FN5O5S — CID 162640929

IUPAC(1S)-1-[5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-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(NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIInChI=1S/C22H24FN5O5S/c1-30-19-3-2-16-20(26-19)14(15(23)9-25-16)7-17(29)22-32-10-13(11-33-22)24-8-12-6-18-21(28-27-12)31-4-5-34-18/h2-3,6,9,13,17,22,24,29H,4-5,7-8,10-11H2,1H3/t13?,17-,22?/m0/s1
InChIKeyQUTCIOKBWBLIHI-YBEBCVOYSA-N
MW489.53 g/mol
LogP1.49
Rot. Bonds7

About (1S)-1-[5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol

(1S)-1-[5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol (PubChem CID 162640929) has the molecular formula C22H24FN5O5S and a molecular weight of 489.53 g/mol. Its IUPAC name is (1S)-1-[5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
PubChem CID162640929
Molecular FormulaC22H24FN5O5S
Molecular Weight489.53 g/mol
Exact Mass489.15
IUPAC Name(1S)-1-[5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-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(NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIInChI=1S/C22H24FN5O5S/c1-30-19-3-2-16-20(26-19)14(15(23)9-25-16)7-17(29)22-32-10-13(11-33-22)24-8-12-6-18-21(28-27-12)31-4-5-34-18/h2-3,6,9,13,17,22,24,29H,4-5,7-8,10-11H2,1H3/t13?,17-,22?/m0/s1
InChIKeyQUTCIOKBWBLIHI-YBEBCVOYSA-N
XLogP1.49
TPSA120.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (1S)-1-[5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-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-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The IUPAC name of (1S)-1-[5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol (CID 162640929) is (1S)-1-[5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-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-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The canonical SMILES for (1S)-1-[5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-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(NCc4cc5c(nn4)OCCS5)CO3)c2n1.
What is the InChIKey of (1S)-1-[5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The InChIKey is QUTCIOKBWBLIHI-YBEBCVOYSA-N. The full InChI is InChI=1S/C22H24FN5O5S/c1-30-19-3-2-16-20(26-19)14(15(23)9-25-16)7-17(29)22-32-10-13(11-33-22)24-8-12-6-18-21(28-27-12)31-4-5-34-18/h2-3,6,9,13,17,22,24,29H,4-5,7-8,10-11H2,1H3/t13?,17-,22?/m0/s1.
What are the key properties of (1S)-1-[5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
(1S)-1-[5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol has a molecular weight of 489.53 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol is sourced from PubChem (CID 162640929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).