4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C21H20BrClN2O4 — CID 66765402

IUPAC4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4ccc(Cl)c(Br)c4)CC3)OC2=O)cc1
InChIInChI=1S/C21H20BrClN2O4/c22-17-11-14(1-6-18(17)23)12-24-9-7-21(8-10-24)13-25(20(28)29-21)16-4-2-15(3-5-16)19(26)27/h1-6,11H,7-10,12-13H2,(H,26,27)
InChIKeyZJSYNTJACLEWAV-UHFFFAOYSA-N
MW479.76 g/mol
LogP4.79
Rot. Bonds4

About 4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66765402) has the molecular formula C21H20BrClN2O4 and a molecular weight of 479.76 g/mol. Its IUPAC name is 4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID66765402
Molecular FormulaC21H20BrClN2O4
Molecular Weight479.76 g/mol
Exact Mass478.03
IUPAC Name4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4ccc(Cl)c(Br)c4)CC3)OC2=O)cc1
InChIInChI=1S/C21H20BrClN2O4/c22-17-11-14(1-6-18(17)23)12-24-9-7-21(8-10-24)13-25(20(28)29-21)16-4-2-15(3-5-16)19(26)27/h1-6,11H,7-10,12-13H2,(H,26,27)
InChIKeyZJSYNTJACLEWAV-UHFFFAOYSA-N
XLogP4.79
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.76
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66765402) is 4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(Cc4ccc(Cl)c(Br)c4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is ZJSYNTJACLEWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN2O4/c22-17-11-14(1-6-18(17)23)12-24-9-7-21(8-10-24)13-25(20(28)29-21)16-4-2-15(3-5-16)19(26)27/h1-6,11H,7-10,12-13H2,(H,26,27).
What are the key properties of 4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 479.76 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66765402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).