2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

C25H30FNO3 — CID 164636277

IUPAC2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCOc1ccc(C[C@H]2CCOC3(CCN(C(=O)Cc4cccc(F)c4)CC3)C2)cc1
InChIInChI=1S/C25H30FNO3/c1-29-23-7-5-19(6-8-23)15-21-9-14-30-25(18-21)10-12-27(13-11-25)24(28)17-20-3-2-4-22(26)16-20/h2-8,16,21H,9-15,17-18H2,1H3/t21-/m1/s1
InChIKeyRWFGJASGVNTLOM-OAQYLSRUSA-N
MW411.52 g/mol
LogP4.41
Rot. Bonds5

About 2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 164636277) has the molecular formula C25H30FNO3 and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
PubChem CID164636277
Molecular FormulaC25H30FNO3
Molecular Weight411.52 g/mol
Exact Mass411.22
IUPAC Name2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCOc1ccc(C[C@H]2CCOC3(CCN(C(=O)Cc4cccc(F)c4)CC3)C2)cc1
InChIInChI=1S/C25H30FNO3/c1-29-23-7-5-19(6-8-23)15-21-9-14-30-25(18-21)10-12-27(13-11-25)24(28)17-20-3-2-4-22(26)16-20/h2-8,16,21H,9-15,17-18H2,1H3/t21-/m1/s1
InChIKeyRWFGJASGVNTLOM-OAQYLSRUSA-N
XLogP4.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (CID 164636277) is 2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is COc1ccc(C[C@H]2CCOC3(CCN(C(=O)Cc4cccc(F)c4)CC3)C2)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is RWFGJASGVNTLOM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30FNO3/c1-29-23-7-5-19(6-8-23)15-21-9-14-30-25(18-21)10-12-27(13-11-25)24(28)17-20-3-2-4-22(26)16-20/h2-8,16,21H,9-15,17-18H2,1H3/t21-/m1/s1.
What are the key properties of 2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 411.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 164636277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).