(3S,3aR,6R,6aS)-3-(2,3-dihydro-1,4-benzodioxin-6-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

C26H28FN3O6 — CID 162676084

IUPAC(3S,3aR,6R,6aS)-3-(2,3-dihydro-1,4-benzodioxin-6-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](NCc5ccc6c(c5)OCCO6)CO[C@@H]43)c2n1
InChIInChI=1S/C26H28FN3O6/c1-32-22-5-3-18-23(30-22)16(17(27)12-29-18)6-7-26(31)14-36-24-19(13-35-25(24)26)28-11-15-2-4-20-21(10-15)34-9-8-33-20/h2-5,10,12,19,24-25,28,31H,6-9,11,13-14H2,1H3/t19-,24+,25-,26+/m0/s1
InChIKeyBYULKEUZKCMARG-QNMIOERPSA-N
MW497.52 g/mol
LogP2.17
Rot. Bonds7

About (3S,3aR,6R,6aS)-3-(2,3-dihydro-1,4-benzodioxin-6-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-benzodioxin-6-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 162676084) has the molecular formula C26H28FN3O6 and a molecular weight of 497.52 g/mol. Its IUPAC name is (3S,3aR,6R,6aS)-3-(2,3-dihydro-1,4-benzodioxin-6-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-benzodioxin-6-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 CID162676084
Molecular FormulaC26H28FN3O6
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name(3S,3aR,6R,6aS)-3-(2,3-dihydro-1,4-benzodioxin-6-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](NCc5ccc6c(c5)OCCO6)CO[C@@H]43)c2n1
InChIInChI=1S/C26H28FN3O6/c1-32-22-5-3-18-23(30-22)16(17(27)12-29-18)6-7-26(31)14-36-24-19(13-35-25(24)26)28-11-15-2-4-20-21(10-15)34-9-8-33-20/h2-5,10,12,19,24-25,28,31H,6-9,11,13-14H2,1H3/t19-,24+,25-,26+/m0/s1
InChIKeyBYULKEUZKCMARG-QNMIOERPSA-N
XLogP2.17
TPSA104.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,3aR,6R,6aS)-3-(2,3-dihydro-1,4-benzodioxin-6-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-benzodioxin-6-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-benzodioxin-6-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 162676084) is (3S,3aR,6R,6aS)-3-(2,3-dihydro-1,4-benzodioxin-6-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-benzodioxin-6-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-benzodioxin-6-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](NCc5ccc6c(c5)OCCO6)CO[C@@H]43)c2n1.
What is the InChIKey of (3S,3aR,6R,6aS)-3-(2,3-dihydro-1,4-benzodioxin-6-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 BYULKEUZKCMARG-QNMIOERPSA-N. The full InChI is InChI=1S/C26H28FN3O6/c1-32-22-5-3-18-23(30-22)16(17(27)12-29-18)6-7-26(31)14-36-24-19(13-35-25(24)26)28-11-15-2-4-20-21(10-15)34-9-8-33-20/h2-5,10,12,19,24-25,28,31H,6-9,11,13-14H2,1H3/t19-,24+,25-,26+/m0/s1.
What are the key properties of (3S,3aR,6R,6aS)-3-(2,3-dihydro-1,4-benzodioxin-6-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-benzodioxin-6-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 497.52 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aS)-3-(2,3-dihydro-1,4-benzodioxin-6-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 162676084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).