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

C27H26ClFN2O3 — CID 177149154

IUPAC2-[[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
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc(Cl)c(CN2CC3(CCOC3)C2)cc1F
InChIInChI=1S/C27H26ClFN2O3/c1-17-20(18-5-6-23-24(12-18)34-10-9-33-23)3-2-4-21(17)25-22(29)11-19(26(28)30-25)13-31-14-27(15-31)7-8-32-16-27/h2-6,11-12H,7-10,13-16H2,1H3
InChIKeyYPEMQDVNLMLZCR-UHFFFAOYSA-N
MW480.97 g/mol
LogP5.51
Rot. Bonds4

About 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

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 (PubChem CID 177149154) has the molecular formula C27H26ClFN2O3 and a molecular weight of 480.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID177149154
Molecular FormulaC27H26ClFN2O3
Molecular Weight480.97 g/mol
Exact Mass480.16
IUPAC Name2-[[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
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc(Cl)c(CN2CC3(CCOC3)C2)cc1F
InChIInChI=1S/C27H26ClFN2O3/c1-17-20(18-5-6-23-24(12-18)34-10-9-33-23)3-2-4-21(17)25-22(29)11-19(26(28)30-25)13-31-14-27(15-31)7-8-32-16-27/h2-6,11-12H,7-10,13-16H2,1H3
InChIKeyYPEMQDVNLMLZCR-UHFFFAOYSA-N
XLogP5.51
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc(Cl)c(CN2CC3(CCOC3)C2)cc1F.
What is the InChIKey of 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?
The InChIKey is YPEMQDVNLMLZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2O3/c1-17-20(18-5-6-23-24(12-18)34-10-9-33-23)3-2-4-21(17)25-22(29)11-19(26(28)30-25)13-31-14-27(15-31)7-8-32-16-27/h2-6,11-12H,7-10,13-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 480.97 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177149154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).