7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid

C22H20F2N2O6 — CID 157062820

IUPAC7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCCN1CC2(CC2C(=O)O)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C22H20F2N2O6/c1-2-25-10-22(8-14(22)21(31)32)26-9-13(18(28)19(29)17(26)20(25)30)16(27)6-4-11-3-5-12(23)7-15(11)24/h3,5,7,9,14,29H,2,4,6,8,10H2,1H3,(H,31,32)
InChIKeyQVILSFAHPLNULY-UHFFFAOYSA-N
MW446.41 g/mol
LogP1.92
Rot. Bonds6

About 7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid

7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 157062820) has the molecular formula C22H20F2N2O6 and a molecular weight of 446.41 g/mol. Its IUPAC name is 7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid
PubChem CID157062820
Molecular FormulaC22H20F2N2O6
Molecular Weight446.41 g/mol
Exact Mass446.13
IUPAC Name7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCCN1CC2(CC2C(=O)O)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C22H20F2N2O6/c1-2-25-10-22(8-14(22)21(31)32)26-9-13(18(28)19(29)17(26)20(25)30)16(27)6-4-11-3-5-12(23)7-15(11)24/h3,5,7,9,14,29H,2,4,6,8,10H2,1H3,(H,31,32)
InChIKeyQVILSFAHPLNULY-UHFFFAOYSA-N
XLogP1.92
TPSA116.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-N,N-dimethyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide;7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid;7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-N-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide;7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2'-(hydroxymethyl)-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione;7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 158927382
7-[3-(2,4-difluorophenyl)propanoyl]-3'-ethoxy-9-hydroxy-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-1,8-dione
CID 157162114
(2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 90312068
7-[3-(2,4-difluorophenyl)propanoyl]-3',9-dihydroxy-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-1,8-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3'-ethoxy-9-hydroxy-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-1,8-dione;7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-3',9-dihydroxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-1,8-dione;7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-3'-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-1,8-dione;7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-3'-methoxy-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-1,8-dione;7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2-methyl-3'-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-1,8-dione
CID 157162112
(7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 158042480
[7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate
CID 158507453
(2'S,4S)-2-ethyl-7-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)spiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 158571289
(7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 158338648
(4R,7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-4-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 159612766
(10S,12S,16R)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-5,8-dione
CID 159590387
(5R,7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162139549
(10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione
CID 158911665

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of 7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid (CID 157062820) is 7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for 7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for 7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid is CCN1CC2(CC2C(=O)O)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.
What is the InChIKey of 7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is QVILSFAHPLNULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O6/c1-2-25-10-22(8-14(22)21(31)32)26-9-13(18(28)19(29)17(26)20(25)30)16(27)6-4-11-3-5-12(23)7-15(11)24/h3,5,7,9,14,29H,2,4,6,8,10H2,1H3,(H,31,32).
What are the key properties of 7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid?
7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 446.41 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 157062820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).