7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid

C22H29FN2O6 — CID 175966522

IUPAC7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid
SMILESO=C1COCC2(CCCN(C(=O)O)C2COC2CCC(c3cccc(F)c3O)CC2)N1
InChIInChI=1S/C22H29FN2O6/c23-17-4-1-3-16(20(17)27)14-5-7-15(8-6-14)31-11-18-22(13-30-12-19(26)24-22)9-2-10-25(18)21(28)29/h1,3-4,14-15,18,27H,2,5-13H2,(H,24,26)(H,28,29)
InChIKeyTWAUXIVSBUKRSO-UHFFFAOYSA-N
MW436.48 g/mol
LogP2.60
Rot. Bonds4

About 7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid

7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid (PubChem CID 175966522) has the molecular formula C22H29FN2O6 and a molecular weight of 436.48 g/mol. Its IUPAC name is 7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid.

Molecular Properties

Compound Name7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid
PubChem CID175966522
Molecular FormulaC22H29FN2O6
Molecular Weight436.48 g/mol
Exact Mass436.20
IUPAC Name7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid
SMILESO=C1COCC2(CCCN(C(=O)O)C2COC2CCC(c3cccc(F)c3O)CC2)N1
InChIInChI=1S/C22H29FN2O6/c23-17-4-1-3-16(20(17)27)14-5-7-15(8-6-14)31-11-18-22(13-30-12-19(26)24-22)9-2-10-25(18)21(28)29/h1,3-4,14-15,18,27H,2,5-13H2,(H,24,26)(H,28,29)
InChIKeyTWAUXIVSBUKRSO-UHFFFAOYSA-N
XLogP2.60
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid?
The IUPAC name of 7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid (CID 175966522) is 7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid.
What is the SMILES notation for 7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid?
The canonical SMILES for 7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid is O=C1COCC2(CCCN(C(=O)O)C2COC2CCC(c3cccc(F)c3O)CC2)N1.
What is the InChIKey of 7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid?
The InChIKey is TWAUXIVSBUKRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O6/c23-17-4-1-3-16(20(17)27)14-5-7-15(8-6-14)31-11-18-22(13-30-12-19(26)24-22)9-2-10-25(18)21(28)29/h1,3-4,14-15,18,27H,2,5-13H2,(H,24,26)(H,28,29).
What are the key properties of 7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid?
7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid has a molecular weight of 436.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid is sourced from PubChem (CID 175966522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).