(2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione

C28H26F2N2O5 — CID 157230177

IUPAC(2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
SMILESCN1C[C@@]2(C[C@H]2CO)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C28H26F2N2O5/c1-31-16-28(12-19(28)14-33)32-13-21(23(34)10-8-18-7-9-20(29)11-22(18)30)25(35)26(24(32)27(31)36)37-15-17-5-3-2-4-6-17/h2-7,9,11,13,19,33H,8,10,12,14-16H2,1H3/t19-,28+/m0/s1
InChIKeyWBUCVFBBIVJIRT-HMILPKGGSA-N
MW508.52 g/mol
LogP3.31
Rot. Bonds8

About (2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione

(2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione (PubChem CID 157230177) has the molecular formula C28H26F2N2O5 and a molecular weight of 508.52 g/mol. Its IUPAC name is (2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione.

Molecular Properties

Compound Name(2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
PubChem CID157230177
Molecular FormulaC28H26F2N2O5
Molecular Weight508.52 g/mol
Exact Mass508.18
IUPAC Name(2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
SMILESCN1C[C@@]2(C[C@H]2CO)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C28H26F2N2O5/c1-31-16-28(12-19(28)14-33)32-13-21(23(34)10-8-18-7-9-20(29)11-22(18)30)25(35)26(24(32)27(31)36)37-15-17-5-3-2-4-6-17/h2-7,9,11,13,19,33H,8,10,12,14-16H2,1H3/t19-,28+/m0/s1
InChIKeyWBUCVFBBIVJIRT-HMILPKGGSA-N
XLogP3.31
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2'R,4R)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-2'-(hydroxymethyl)-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 159302738
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90322999
N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 126581351
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
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
(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155441
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
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxo-3'-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 90312506
(1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145958
N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide
CID 163235137
(4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide
CID 163235277
N-[(2,4-difluorophenyl)methyl]-2-(3-methoxypropyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxamide;ethane
CID 145096133

Frequently Asked Questions

What is the IUPAC name of (2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione?
The IUPAC name of (2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione (CID 157230177) is (2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione.
What is the SMILES notation for (2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione?
The canonical SMILES for (2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione is CN1C[C@@]2(C[C@H]2CO)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of (2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione?
The InChIKey is WBUCVFBBIVJIRT-HMILPKGGSA-N. The full InChI is InChI=1S/C28H26F2N2O5/c1-31-16-28(12-19(28)14-33)32-13-21(23(34)10-8-18-7-9-20(29)11-22(18)30)25(35)26(24(32)27(31)36)37-15-17-5-3-2-4-6-17/h2-7,9,11,13,19,33H,8,10,12,14-16H2,1H3/t19-,28+/m0/s1.
What are the key properties of (2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione?
(2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione has a molecular weight of 508.52 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione is sourced from PubChem (CID 157230177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).