(3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol

C25H27FN4O6 — CID 162669411

IUPAC(3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol
SMILESCOc1ccc2ncc(F)c(CC[C@@]3(O)CO[C@@H]4[C@@H](NCc5cc6c(cn5)OCCO6)CO[C@@H]43)c2n1
InChIInChI=1S/C25H27FN4O6/c1-32-21-3-2-17-22(30-21)15(16(26)10-29-17)4-5-25(31)13-36-23-18(12-35-24(23)25)28-9-14-8-19-20(11-27-14)34-7-6-33-19/h2-3,8,10-11,18,23-24,28,31H,4-7,9,12-13H2,1H3/t18-,23+,24-,25+/m0/s1
InChIKeyQWVOWTQCAWDAIT-LVEBQJTPSA-N
MW498.51 g/mol
LogP1.56
Rot. Bonds7

About (3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol

(3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol (PubChem CID 162669411) has the molecular formula C25H27FN4O6 and a molecular weight of 498.51 g/mol. Its IUPAC name is (3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol
PubChem CID162669411
Molecular FormulaC25H27FN4O6
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name(3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol
SMILESCOc1ccc2ncc(F)c(CC[C@@]3(O)CO[C@@H]4[C@@H](NCc5cc6c(cn5)OCCO6)CO[C@@H]43)c2n1
InChIInChI=1S/C25H27FN4O6/c1-32-21-3-2-17-22(30-21)15(16(26)10-29-17)4-5-25(31)13-36-23-18(12-35-24(23)25)28-9-14-8-19-20(11-27-14)34-7-6-33-19/h2-3,8,10-11,18,23-24,28,31H,4-7,9,12-13H2,1H3/t18-,23+,24-,25+/m0/s1
InChIKeyQWVOWTQCAWDAIT-LVEBQJTPSA-N
XLogP1.56
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol (CID 162669411) is (3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol is COc1ccc2ncc(F)c(CC[C@@]3(O)CO[C@@H]4[C@@H](NCc5cc6c(cn5)OCCO6)CO[C@@H]43)c2n1.
What is the InChIKey of (3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol?
The InChIKey is QWVOWTQCAWDAIT-LVEBQJTPSA-N. The full InChI is InChI=1S/C25H27FN4O6/c1-32-21-3-2-17-22(30-21)15(16(26)10-29-17)4-5-25(31)13-36-23-18(12-35-24(23)25)28-9-14-8-19-20(11-27-14)34-7-6-33-19/h2-3,8,10-11,18,23-24,28,31H,4-7,9,12-13H2,1H3/t18-,23+,24-,25+/m0/s1.
What are the key properties of (3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol?
(3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol has a molecular weight of 498.51 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aS)-3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol is sourced from PubChem (CID 162669411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).