(7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane

C20H23FN2O2 — CID 124981849

About (7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane

(7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane (PubChem CID 124981849) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is (7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane.

Molecular Properties

• Compound Name: (7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
• PubChem CID: 124981849
• Molecular Formula: C20H23FN2O2
• Molecular Weight: 342.41 g/mol
• Exact Mass: 342.17
• IUPAC Name: (7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
• SMILES: COc1cccc(CN2CC3(CO[C@@H](Cc4cccnc4)C3)C2)c1F
• InChI: InChI=1S/C20H23FN2O2/c1-24-18-6-2-5-16(19(18)21)11-23-12-20(13-23)9-17(25-14-20)8-15-4-3-7-22-10-15/h2-7,10,17H,8-9,11-14H2,1H3/t17-/m0/s1
• InChIKey: MTBGIIAPMFAOBY-KRWDZBQOSA-N
• XLogP: 3.06
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.41
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?

The IUPAC name of (7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane (CID 124981849) is (7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane.

What is the SMILES notation for (7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?

The canonical SMILES for (7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane is COc1cccc(CN2CC3(CO[C@@H](Cc4cccnc4)C3)C2)c1F.

What is the InChIKey of (7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?

The InChIKey is MTBGIIAPMFAOBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-24-18-6-2-5-16(19(18)21)11-23-12-20(13-23)9-17(25-14-20)8-15-4-3-7-22-10-15/h2-7,10,17H,8-9,11-14H2,1H3/t17-/m0/s1.

What are the key properties of (7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?

(7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane has a molecular weight of 342.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 124981849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).