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

C28H29FN2O4 — CID 177149188

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
SMILESCOc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)c(F)cc1CN1CC2(CCOC2)C1
InChIInChI=1S/C28H29FN2O4/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/h3-7,12-13H,8-11,14-17H2,1-2H3
InChIKeyMDAIIAWJTZITPS-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.87
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

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 (PubChem CID 177149188) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 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.

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
PubChem CID177149188
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
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
SMILESCOc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)c(F)cc1CN1CC2(CCOC2)C1
InChIInChI=1S/C28H29FN2O4/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/h3-7,12-13H,8-11,14-17H2,1-2H3
InChIKeyMDAIIAWJTZITPS-UHFFFAOYSA-N
XLogP4.87
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.87
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 with MolForge

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Related Compounds

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
2-[[2-chloro-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane
CID 177149154
6-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
CID 177149145
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile
CID 177149156
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile
CID 177149215
2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 163361539
2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 177149196
2-[[6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-7-oxa-2-azaspiro[3.5]nonane
CID 170696468
[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methanol
CID 164615718
2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol
CID 164620446
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline
CID 107602794
9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane
CID 72890803

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?
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 (CID 177149188) 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.
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?
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 is 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?
The InChIKey is MDAIIAWJTZITPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4/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/h3-7,12-13H,8-11,14-17H2,1-2H3.
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?
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 has a molecular weight of 476.55 g/mol, XLogP of 4.87, 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 is sourced from PubChem (CID 177149188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).