2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid

C20H24ClN3O6 — CID 162790507

IUPAC2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CC2(C1)CN(C(=O)c1ccc(Cl)cc1)CC1COCCN12
InChIInChI=1S/C20H24ClN3O6/c21-15-3-1-14(2-4-15)19(28)22-7-16-8-29-6-5-24(16)20(11-22)12-23(13-20)17(25)9-30-10-18(26)27/h1-4,16H,5-13H2,(H,26,27)
InChIKeyBKSBGJOVOOHQQO-UHFFFAOYSA-N
MW437.88 g/mol
LogP0.18
Rot. Bonds5

About 2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid

2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid (PubChem CID 162790507) has the molecular formula C20H24ClN3O6 and a molecular weight of 437.88 g/mol. Its IUPAC name is 2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid
PubChem CID162790507
Molecular FormulaC20H24ClN3O6
Molecular Weight437.88 g/mol
Exact Mass437.14
IUPAC Name2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CC2(C1)CN(C(=O)c1ccc(Cl)cc1)CC1COCCN12
InChIInChI=1S/C20H24ClN3O6/c21-15-3-1-14(2-4-15)19(28)22-7-16-8-29-6-5-24(16)20(11-22)12-23(13-20)17(25)9-30-10-18(26)27/h1-4,16H,5-13H2,(H,26,27)
InChIKeyBKSBGJOVOOHQQO-UHFFFAOYSA-N
XLogP0.18
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1'-cyclobutylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl)-phenylmethanone
CID 163022736
1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one
CID 162790517
1-[4-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)piperidin-1-yl]ethanone
CID 162790586
[1'-(3,3-dimethylbutyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl]-phenylmethanone
CID 163100147
(4-methoxyphenyl)-[1'-(oxan-4-ylmethyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl]methanone
CID 163101221
1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone
CID 125418288
2-methoxy-1-[1'-(oxetan-3-yl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl]ethanone
CID 162790450
(2-fluorophenyl)-spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-ylmethanone
CID 162898293
(4-chlorophenyl)-morpholin-4-ylmethanone;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174419120
1-[4-[8-(3-methoxybenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]piperidin-1-yl]ethanone
CID 162803189
(4-chlorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 133134656
1-[1'-[(2-hydroxyphenyl)methyl]spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl]ethanone
CID 162790345

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid (CID 162790507) is 2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)N1CC2(C1)CN(C(=O)c1ccc(Cl)cc1)CC1COCCN12.
What is the InChIKey of 2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid?
The InChIKey is BKSBGJOVOOHQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O6/c21-15-3-1-14(2-4-15)19(28)22-7-16-8-29-6-5-24(16)20(11-22)12-23(13-20)17(25)9-30-10-18(26)27/h1-4,16H,5-13H2,(H,26,27).
What are the key properties of 2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid?
2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid has a molecular weight of 437.88 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[8-(4-chlorobenzoyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 162790507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).