(3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol

C25H29FN4O4 — CID 11677117

IUPAC(3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol
SMILESCOc1ccc2nccc(CCN3C[C@H](CNCc4cc5c(cc4F)OCCO5)[C@H](O)C3)c2n1
InChIInChI=1S/C25H29FN4O4/c1-32-24-3-2-20-25(29-24)16(4-6-28-20)5-7-30-14-18(21(31)15-30)13-27-12-17-10-22-23(11-19(17)26)34-9-8-33-22/h2-4,6,10-11,18,21,27,31H,5,7-9,12-15H2,1H3/t18-,21+/m0/s1
InChIKeyMYXOEAOZEKNPRT-GHTZIAJQSA-N
MW468.53 g/mol
LogP2.17
Rot. Bonds8

About (3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol

(3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol (PubChem CID 11677117) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is (3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol
PubChem CID11677117
Molecular FormulaC25H29FN4O4
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC Name(3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol
SMILESCOc1ccc2nccc(CCN3C[C@H](CNCc4cc5c(cc4F)OCCO5)[C@H](O)C3)c2n1
InChIInChI=1S/C25H29FN4O4/c1-32-24-3-2-20-25(29-24)16(4-6-28-20)5-7-30-14-18(21(31)15-30)13-27-12-17-10-22-23(11-19(17)26)34-9-8-33-22/h2-4,6,10-11,18,21,27,31H,5,7-9,12-15H2,1H3/t18-,21+/m0/s1
InChIKeyMYXOEAOZEKNPRT-GHTZIAJQSA-N
XLogP2.17
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol (CID 11677117) is (3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol is COc1ccc2nccc(CCN3C[C@H](CNCc4cc5c(cc4F)OCCO5)[C@H](O)C3)c2n1.
What is the InChIKey of (3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol?
The InChIKey is MYXOEAOZEKNPRT-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H29FN4O4/c1-32-24-3-2-20-25(29-24)16(4-6-28-20)5-7-30-14-18(21(31)15-30)13-27-12-17-10-22-23(11-19(17)26)34-9-8-33-22/h2-4,6,10-11,18,21,27,31H,5,7-9,12-15H2,1H3/t18-,21+/m0/s1.
What are the key properties of (3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol?
(3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol has a molecular weight of 468.53 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 11677117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).