(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide

C22H23ClFN3O5 — CID 90312246

IUPAC(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
SMILESCC(C)N1C[C@]2(C[C@H]2CO)n2cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C22H23ClFN3O5/c1-11(2)26-10-22(6-13(22)9-28)27-8-14(18(29)19(30)17(27)21(26)32)20(31)25-7-12-4-3-5-15(23)16(12)24/h3-5,8,11,13,28,30H,6-7,9-10H2,1-2H3,(H,25,31)/t13-,22-/m0/s1
InChIKeyRVFOTWSWRCILLH-XMHCIUCPSA-N
MW463.89 g/mol
LogP1.85
Rot. Bonds5

About (2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide

(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide (PubChem CID 90312246) has the molecular formula C22H23ClFN3O5 and a molecular weight of 463.89 g/mol. Its IUPAC name is (2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide.

Molecular Properties

Compound Name(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
PubChem CID90312246
Molecular FormulaC22H23ClFN3O5
Molecular Weight463.89 g/mol
Exact Mass463.13
IUPAC Name(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
SMILESCC(C)N1C[C@]2(C[C@H]2CO)n2cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C22H23ClFN3O5/c1-11(2)26-10-22(6-13(22)9-28)27-8-14(18(29)19(30)17(27)21(26)32)20(31)25-7-12-4-3-5-15(23)16(12)24/h3-5,8,11,13,28,30H,6-7,9-10H2,1-2H3,(H,25,31)/t13-,22-/m0/s1
InChIKeyRVFOTWSWRCILLH-XMHCIUCPSA-N
XLogP1.85
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2'R,4R)-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 90312442
(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
(2'R,4R)-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;hydrochloride
CID 90312441
(2'R,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide
CID 90323175
(2'R,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 90311819
(2'S,4S)-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
CID 90312426
(1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide
CID 161063512
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
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
(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
(2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 126581378
(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

Frequently Asked Questions

What is the IUPAC name of (2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide?
The IUPAC name of (2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide (CID 90312246) is (2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide.
What is the SMILES notation for (2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide?
The canonical SMILES for (2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide is CC(C)N1C[C@]2(C[C@H]2CO)n2cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c2C1=O.
What is the InChIKey of (2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide?
The InChIKey is RVFOTWSWRCILLH-XMHCIUCPSA-N. The full InChI is InChI=1S/C22H23ClFN3O5/c1-11(2)26-10-22(6-13(22)9-28)27-8-14(18(29)19(30)17(27)21(26)32)20(31)25-7-12-4-3-5-15(23)16(12)24/h3-5,8,11,13,28,30H,6-7,9-10H2,1-2H3,(H,25,31)/t13-,22-/m0/s1.
What are the key properties of (2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide?
(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide has a molecular weight of 463.89 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide is sourced from PubChem (CID 90312246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).