8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one

C27H31FN4O6 — CID 171351078

IUPAC8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5cc6c(cn5)OCCO6)(CC3)CO4)c2n1CCO
InChIInChI=1S/C27H31FN4O6/c28-19-14-30-20-1-2-24(35)32(7-8-33)25(20)18(19)12-23(34)27-5-3-26(4-6-27,16-38-27)31-13-17-11-21-22(15-29-17)37-10-9-36-21/h1-2,11,14-15,23,31,33-34H,3-10,12-13,16H2/t23-,26?,27?/m0/s1
InChIKeyGVDHSGLRVNDZAH-IVINKASTSA-N
MW526.57 g/mol
LogP1.47
Rot. Bonds8

About 8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one

8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one (PubChem CID 171351078) has the molecular formula C27H31FN4O6 and a molecular weight of 526.57 g/mol. Its IUPAC name is 8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one
PubChem CID171351078
Molecular FormulaC27H31FN4O6
Molecular Weight526.57 g/mol
Exact Mass526.22
IUPAC Name8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5cc6c(cn5)OCCO6)(CC3)CO4)c2n1CCO
InChIInChI=1S/C27H31FN4O6/c28-19-14-30-20-1-2-24(35)32(7-8-33)25(20)18(19)12-23(34)27-5-3-26(4-6-27,16-38-27)31-13-17-11-21-22(15-29-17)37-10-9-36-21/h1-2,11,14-15,23,31,33-34H,3-10,12-13,16H2/t23-,26?,27?/m0/s1
InChIKeyGVDHSGLRVNDZAH-IVINKASTSA-N
XLogP1.47
TPSA127.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one?
The IUPAC name of 8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one (CID 171351078) is 8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one.
What is the SMILES notation for 8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one?
The canonical SMILES for 8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one is O=c1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5cc6c(cn5)OCCO6)(CC3)CO4)c2n1CCO.
What is the InChIKey of 8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one?
The InChIKey is GVDHSGLRVNDZAH-IVINKASTSA-N. The full InChI is InChI=1S/C27H31FN4O6/c28-19-14-30-20-1-2-24(35)32(7-8-33)25(20)18(19)12-23(34)27-5-3-26(4-6-27,16-38-27)31-13-17-11-21-22(15-29-17)37-10-9-36-21/h1-2,11,14-15,23,31,33-34H,3-10,12-13,16H2/t23-,26?,27?/m0/s1.
What are the key properties of 8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one?
8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one has a molecular weight of 526.57 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]-2-hydroxyethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one is sourced from PubChem (CID 171351078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).