4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C22H26FN3O2 — CID 118567547

IUPAC4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cncc(F)c2)C1=O
InChIInChI=1S/C22H26FN3O2/c1-17-21(27)26(20-13-19(23)14-24-15-20)16-22(28-17)8-11-25(12-9-22)10-7-18-5-3-2-4-6-18/h2-6,13-15,17H,7-12,16H2,1H3
InChIKeyHJJBGZORBJLFRB-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.05
Rot. Bonds4

About 4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 118567547) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID118567547
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cncc(F)c2)C1=O
InChIInChI=1S/C22H26FN3O2/c1-17-21(27)26(20-13-19(23)14-24-15-20)16-22(28-17)8-11-25(12-9-22)10-7-18-5-3-2-4-6-18/h2-6,13-15,17H,7-12,16H2,1H3
InChIKeyHJJBGZORBJLFRB-UHFFFAOYSA-N
XLogP3.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 118567547) is 4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cncc(F)c2)C1=O.
What is the InChIKey of 4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is HJJBGZORBJLFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-17-21(27)26(20-13-19(23)14-24-15-20)16-22(28-17)8-11-25(12-9-22)10-7-18-5-3-2-4-6-18/h2-6,13-15,17H,7-12,16H2,1H3.
What are the key properties of 4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 383.47 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 118567547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).