9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one

C26H31FN2O3 — CID 149423266

IUPAC9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CC2(CCN(Cc3ccccc3)CC2)C(c2ccc(F)cc2O[C@@H]2CCOC2)CN1
InChIInChI=1S/C26H31FN2O3/c27-20-6-7-22(24(14-20)32-21-8-13-31-18-21)23-16-28-25(30)15-26(23)9-11-29(12-10-26)17-19-4-2-1-3-5-19/h1-7,14,21,23H,8-13,15-18H2,(H,28,30)/t21-,23?/m1/s1
InChIKeyYTPFPUQPAKENQI-FKHAVUOCSA-N
MW438.54 g/mol
LogP3.88
Rot. Bonds5

About 9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one

9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 149423266) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is 9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID149423266
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CC2(CCN(Cc3ccccc3)CC2)C(c2ccc(F)cc2O[C@@H]2CCOC2)CN1
InChIInChI=1S/C26H31FN2O3/c27-20-6-7-22(24(14-20)32-21-8-13-31-18-21)23-16-28-25(30)15-26(23)9-11-29(12-10-26)17-19-4-2-1-3-5-19/h1-7,14,21,23H,8-13,15-18H2,(H,28,30)/t21-,23?/m1/s1
InChIKeyYTPFPUQPAKENQI-FKHAVUOCSA-N
XLogP3.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one (CID 149423266) is 9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one is O=C1CC2(CCN(Cc3ccccc3)CC2)C(c2ccc(F)cc2O[C@@H]2CCOC2)CN1.
What is the InChIKey of 9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is YTPFPUQPAKENQI-FKHAVUOCSA-N. The full InChI is InChI=1S/C26H31FN2O3/c27-20-6-7-22(24(14-20)32-21-8-13-31-18-21)23-16-28-25(30)15-26(23)9-11-29(12-10-26)17-19-4-2-1-3-5-19/h1-7,14,21,23H,8-13,15-18H2,(H,28,30)/t21-,23?/m1/s1.
What are the key properties of 9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one?
9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 438.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 149423266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).