2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane

C30H35FN2O4 — CID 177149187

IUPAC2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane
SMILESCC.COc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)c(F)cc1CN1CC2(CCOC2)C1
InChIInChI=1S/C28H29FN2O4.C2H6/c1-18-21(19-6-7-24-25(13-19)35-11-10-34-24)4-3-5-22(18)26-23(29)12-20(27(30-26)32-2)14-31-15-28(16-31)8-9-33-17-28;1-2/h3-7,12-13H,8-11,14-17H2,1-2H3;1-2H3
InChIKeyNZGLELUBHNTDFQ-UHFFFAOYSA-N
MW506.62 g/mol
LogP5.89
Rot. Bonds5

About 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane

2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane (PubChem CID 177149187) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane.

Molecular Properties

Compound Name2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane
PubChem CID177149187
Molecular FormulaC30H35FN2O4
Molecular Weight506.62 g/mol
Exact Mass506.26
IUPAC Name2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane
SMILESCC.COc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)c(F)cc1CN1CC2(CCOC2)C1
InChIInChI=1S/C28H29FN2O4.C2H6/c1-18-21(19-6-7-24-25(13-19)35-11-10-34-24)4-3-5-22(18)26-23(29)12-20(27(30-26)32-2)14-31-15-28(16-31)8-9-33-17-28;1-2/h3-7,12-13H,8-11,14-17H2,1-2H3;1-2H3
InChIKeyNZGLELUBHNTDFQ-UHFFFAOYSA-N
XLogP5.89
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane?
The IUPAC name of 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane (CID 177149187) is 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane.
What is the SMILES notation for 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane?
The canonical SMILES for 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane is CC.COc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)c(F)cc1CN1CC2(CCOC2)C1.
What is the InChIKey of 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane?
The InChIKey is NZGLELUBHNTDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4.C2H6/c1-18-21(19-6-7-24-25(13-19)35-11-10-34-24)4-3-5-22(18)26-23(29)12-20(27(30-26)32-2)14-31-15-28(16-31)8-9-33-17-28;1-2/h3-7,12-13H,8-11,14-17H2,1-2H3;1-2H3.
What are the key properties of 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane?
2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane has a molecular weight of 506.62 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane is sourced from PubChem (CID 177149187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).