2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid

C23H29FN2O6 — CID 175966518

IUPAC2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid
SMILESC[C@@H]1CC2(COCC(=O)N2)C(COC2CC=C(c3cccc(F)c3OCC(=O)O)CC2)N1
InChIInChI=1S/C23H29FN2O6/c1-14-9-23(13-30-11-20(27)26-23)19(25-14)10-31-16-7-5-15(6-8-16)17-3-2-4-18(24)22(17)32-12-21(28)29/h2-5,14,16,19,25H,6-13H2,1H3,(H,26,27)(H,28,29)/t14-,16?,19?,23?/m1/s1
InChIKeyRXLWIJSNAAUFLT-FHUYBOOOSA-N
MW448.49 g/mol
LogP1.88
Rot. Bonds7

About 2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid

2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid (PubChem CID 175966518) has the molecular formula C23H29FN2O6 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid
PubChem CID175966518
Molecular FormulaC23H29FN2O6
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid
SMILESC[C@@H]1CC2(COCC(=O)N2)C(COC2CC=C(c3cccc(F)c3OCC(=O)O)CC2)N1
InChIInChI=1S/C23H29FN2O6/c1-14-9-23(13-30-11-20(27)26-23)19(25-14)10-31-16-7-5-15(6-8-16)17-3-2-4-18(24)22(17)32-12-21(28)29/h2-5,14,16,19,25H,6-13H2,1H3,(H,26,27)(H,28,29)/t14-,16?,19?,23?/m1/s1
InChIKeyRXLWIJSNAAUFLT-FHUYBOOOSA-N
XLogP1.88
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid (CID 175966518) is 2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid is C[C@@H]1CC2(COCC(=O)N2)C(COC2CC=C(c3cccc(F)c3OCC(=O)O)CC2)N1.
What is the InChIKey of 2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid?
The InChIKey is RXLWIJSNAAUFLT-FHUYBOOOSA-N. The full InChI is InChI=1S/C23H29FN2O6/c1-14-9-23(13-30-11-20(27)26-23)19(25-14)10-31-16-7-5-15(6-8-16)17-3-2-4-18(24)22(17)32-12-21(28)29/h2-5,14,16,19,25H,6-13H2,1H3,(H,26,27)(H,28,29)/t14-,16?,19?,23?/m1/s1.
What are the key properties of 2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid?
2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid has a molecular weight of 448.49 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-[4-[[(3R)-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexen-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 175966518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).