(2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione

C26H27ClFN3O6 — CID 146802915

IUPAC(2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
SMILESCOC[C@H]1C[C@@]12CN(C)C(=O)c1c(O)c(=O)c(C(=O)CCc3cc(N4CCCC4=O)cc(Cl)c3F)cn12
InChIInChI=1S/C26H27ClFN3O6/c1-29-13-26(10-15(26)12-37-2)31-11-17(23(34)24(35)22(31)25(29)36)19(32)6-5-14-8-16(9-18(27)21(14)28)30-7-3-4-20(30)33/h8-9,11,15,35H,3-7,10,12-13H2,1-2H3/t15-,26-/m1/s1
InChIKeyRYGRCEULWWLLPX-PVPMGCCUSA-N
MW531.97 g/mol
LogP2.74
Rot. Bonds7

About (2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione

(2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione (PubChem CID 146802915) has the molecular formula C26H27ClFN3O6 and a molecular weight of 531.97 g/mol. Its IUPAC name is (2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione.

Molecular Properties

Compound Name(2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
PubChem CID146802915
Molecular FormulaC26H27ClFN3O6
Molecular Weight531.97 g/mol
Exact Mass531.16
IUPAC Name(2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
SMILESCOC[C@H]1C[C@@]12CN(C)C(=O)c1c(O)c(=O)c(C(=O)CCc3cc(N4CCCC4=O)cc(Cl)c3F)cn12
InChIInChI=1S/C26H27ClFN3O6/c1-29-13-26(10-15(26)12-37-2)31-11-17(23(34)24(35)22(31)25(29)36)19(32)6-5-14-8-16(9-18(27)21(14)28)30-7-3-4-20(30)33/h8-9,11,15,35H,3-7,10,12-13H2,1-2H3/t15-,26-/m1/s1
InChIKeyRYGRCEULWWLLPX-PVPMGCCUSA-N
XLogP2.74
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.97
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[3-(3-chloro-4-ethoxy-2-fluorophenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione;7-[3-(3-chloro-5-ethoxy-2-fluorophenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione;7-[3-(3-chloro-2-fluoro-4-methoxyphenyl)propanoyl]-2'-(ethoxymethyl)-9-hydroxy-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione;7-[3-(3-chloro-2-fluoro-4-methoxyphenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione;7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione;7-[3-(3-chloro-2-fluoro-5-propan-2-yloxyphenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 161353414
7-[3-(3-chloro-5-ethoxy-2-fluorophenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione;7-[3-(3-chloro-2-fluoro-4-methoxyphenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione;7-[3-(3-chloro-2-fluoro-5-methoxyphenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione;7-[3-(3-chloro-2-fluoro-5-propan-2-yloxyphenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 159516142
(2'S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312448
7-[3-(3-chloro-2-fluorophenyl)propanoyl]-3'-ethoxy-9-hydroxy-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-1,8-dione
CID 148779790
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
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
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(methoxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 140649131
6-[[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(3-hydroxy-2,2-dimethylpropyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 67381715
6-[[3-chloro-2-fluoro-5-(2-oxopiperidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 24872331
[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
12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-methyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 76735758
(1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione
CID 158633948

Frequently Asked Questions

What is the IUPAC name of (2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione?
The IUPAC name of (2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione (CID 146802915) is (2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione.
What is the SMILES notation for (2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione?
The canonical SMILES for (2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione is COC[C@H]1C[C@@]12CN(C)C(=O)c1c(O)c(=O)c(C(=O)CCc3cc(N4CCCC4=O)cc(Cl)c3F)cn12.
What is the InChIKey of (2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione?
The InChIKey is RYGRCEULWWLLPX-PVPMGCCUSA-N. The full InChI is InChI=1S/C26H27ClFN3O6/c1-29-13-26(10-15(26)12-37-2)31-11-17(23(34)24(35)22(31)25(29)36)19(32)6-5-14-8-16(9-18(27)21(14)28)30-7-3-4-20(30)33/h8-9,11,15,35H,3-7,10,12-13H2,1-2H3/t15-,26-/m1/s1.
What are the key properties of (2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione?
(2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione has a molecular weight of 531.97 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione is sourced from PubChem (CID 146802915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).