4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid

C28H33FN2O3 — CID 58353197

IUPAC4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid
SMILESCCC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)C)CC2
InChIInChI=1S/C28H33FN2O3/c1-4-5-24(20-6-8-22(9-7-20)27(33)34)31-26(32)25(21-10-12-23(29)13-11-21)30-28(31)16-14-19(15-17-28)18(2)3/h6-13,18-19,24H,4-5,14-17H2,1-3H3,(H,33,34)/t19?,24-,28?/m1/s1
InChIKeyCCAIMAGECCWLJP-YTPQQOOLSA-N
MW464.58 g/mol
LogP6.24
Rot. Bonds7

About 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid

4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid (PubChem CID 58353197) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid
PubChem CID58353197
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC Name4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid
SMILESCCC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)C)CC2
InChIInChI=1S/C28H33FN2O3/c1-4-5-24(20-6-8-22(9-7-20)27(33)34)31-26(32)25(21-10-12-23(29)13-11-21)30-28(31)16-14-19(15-17-28)18(2)3/h6-13,18-19,24H,4-5,14-17H2,1-3H3,(H,33,34)/t19?,24-,28?/m1/s1
InChIKeyCCAIMAGECCWLJP-YTPQQOOLSA-N
XLogP6.24
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid (CID 58353197) is 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid is CCC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid?
The InChIKey is CCAIMAGECCWLJP-YTPQQOOLSA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-4-5-24(20-6-8-22(9-7-20)27(33)34)31-26(32)25(21-10-12-23(29)13-11-21)30-28(31)16-14-19(15-17-28)18(2)3/h6-13,18-19,24H,4-5,14-17H2,1-3H3,(H,33,34)/t19?,24-,28?/m1/s1.
What are the key properties of 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid?
4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid has a molecular weight of 464.58 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoic acid is sourced from PubChem (CID 58353197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).