(2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid

C25H27FN2O4 — CID 134786475

IUPAC(2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid
SMILESCN1CCCC[C@]2(C[C@H](C(=O)O)[C@H](c3ccccc3)N2C(=O)Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C25H27FN2O4/c1-27-14-6-5-13-25(24(27)32)16-20(23(30)31)22(18-7-3-2-4-8-18)28(25)21(29)15-17-9-11-19(26)12-10-17/h2-4,7-12,20,22H,5-6,13-16H2,1H3,(H,30,31)/t20-,22-,25-/m0/s1
InChIKeyNLALPFIOBPMTJC-XTJBDQBJSA-N
MW438.50 g/mol
LogP3.42
Rot. Bonds4

About (2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid

(2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid (PubChem CID 134786475) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is (2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid
PubChem CID134786475
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name(2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid
SMILESCN1CCCC[C@]2(C[C@H](C(=O)O)[C@H](c3ccccc3)N2C(=O)Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C25H27FN2O4/c1-27-14-6-5-13-25(24(27)32)16-20(23(30)31)22(18-7-3-2-4-8-18)28(25)21(29)15-17-9-11-19(26)12-10-17/h2-4,7-12,20,22H,5-6,13-16H2,1H3,(H,30,31)/t20-,22-,25-/m0/s1
InChIKeyNLALPFIOBPMTJC-XTJBDQBJSA-N
XLogP3.42
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid?
The IUPAC name of (2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid (CID 134786475) is (2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid.
What is the SMILES notation for (2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid?
The canonical SMILES for (2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid is CN1CCCC[C@]2(C[C@H](C(=O)O)[C@H](c3ccccc3)N2C(=O)Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid?
The InChIKey is NLALPFIOBPMTJC-XTJBDQBJSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-27-14-6-5-13-25(24(27)32)16-20(23(30)31)22(18-7-3-2-4-8-18)28(25)21(29)15-17-9-11-19(26)12-10-17/h2-4,7-12,20,22H,5-6,13-16H2,1H3,(H,30,31)/t20-,22-,25-/m0/s1.
What are the key properties of (2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid?
(2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid has a molecular weight of 438.50 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid is sourced from PubChem (CID 134786475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).