(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

C21H21ClFN3O5 — CID 90323175

IUPAC(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
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3cccc(Cl)c3F)cn2C[C@@]12C[C@H]2CO
InChIInChI=1S/C21H21ClFN3O5/c1-2-26-20(31)16-18(29)17(28)13(8-25(16)10-21(26)6-12(21)9-27)19(30)24-7-11-4-3-5-14(22)15(11)23/h3-5,8,12,27,29H,2,6-7,9-10H2,1H3,(H,24,30)/t12-,21+/m0/s1
InChIKeyQNTMXNFLDFLQOS-LAJNKCICSA-N
MW449.87 g/mol
LogP1.50
Rot. Bonds5

About (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

(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 (PubChem CID 90323175) has the molecular formula C21H21ClFN3O5 and a molecular weight of 449.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90323175
Molecular FormulaC21H21ClFN3O5
Molecular Weight449.87 g/mol
Exact Mass449.12
IUPAC Name(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
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3cccc(Cl)c3F)cn2C[C@@]12C[C@H]2CO
InChIInChI=1S/C21H21ClFN3O5/c1-2-26-20(31)16-18(29)17(28)13(8-25(16)10-21(26)6-12(21)9-27)19(30)24-7-11-4-3-5-14(22)15(11)23/h3-5,8,12,27,29H,2,6-7,9-10H2,1H3,(H,24,30)/t12-,21+/m0/s1
InChIKeyQNTMXNFLDFLQOS-LAJNKCICSA-N
XLogP1.50
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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,3S)-9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(hydroxymethyl)-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide
CID 90323079
(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,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
(2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide
CID 126581419
N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,5,12,12a-tetrahydrooxepino[3,2-b]quinolizine-9-carboxamide
CID 123862018
(4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide
CID 158598776
9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-3'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 90323037
N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-3'-methoxy-1,8-dioxo-2-propan-2-ylspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide;7-[3-(3-chloro-2-fluorophenyl)propanoyl]-3'-ethoxy-2-ethyl-9-hydroxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-1,8-dione;7-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-ethyl-9-hydroxy-3'-(hydroxymethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-1,8-dione;7-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-ethyl-9-hydroxy-3'-(methoxymethyl)spiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-1,8-dione;7-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-ethyl-9-hydroxy-3'-methoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-1,8-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3',9-dihydroxy-2-propan-2-ylspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-1,8-dione;7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 158221770
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3cccc(Cl)c3F)cn2C[C@@]12C[C@H]2CO.
What is the InChIKey of (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?
The InChIKey is QNTMXNFLDFLQOS-LAJNKCICSA-N. The full InChI is InChI=1S/C21H21ClFN3O5/c1-2-26-20(31)16-18(29)17(28)13(8-25(16)10-21(26)6-12(21)9-27)19(30)24-7-11-4-3-5-14(22)15(11)23/h3-5,8,12,27,29H,2,6-7,9-10H2,1H3,(H,24,30)/t12-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.87 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90323175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).