N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide

C23H27ClFN3O5 — CID 90323149

IUPACN-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
SMILESCOCC1CC2(C1)CN(C)Cc1c(O)c(=O)c(C(=O)NCc3ccc(OC)c(Cl)c3F)cn12
InChIInChI=1S/C23H27ClFN3O5/c1-27-10-16-21(30)20(29)15(9-28(16)23(12-27)6-13(7-23)11-32-2)22(31)26-8-14-4-5-17(33-3)18(24)19(14)25/h4-5,9,13,30H,6-8,10-12H2,1-3H3,(H,26,31)
InChIKeyRLNVMAFVCCSJKM-UHFFFAOYSA-N
MW479.94 g/mol
LogP2.48
Rot. Bonds6

About N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide

N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide (PubChem CID 90323149) has the molecular formula C23H27ClFN3O5 and a molecular weight of 479.94 g/mol. Its IUPAC name is N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
PubChem CID90323149
Molecular FormulaC23H27ClFN3O5
Molecular Weight479.94 g/mol
Exact Mass479.16
IUPAC NameN-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
SMILESCOCC1CC2(C1)CN(C)Cc1c(O)c(=O)c(C(=O)NCc3ccc(OC)c(Cl)c3F)cn12
InChIInChI=1S/C23H27ClFN3O5/c1-27-10-16-21(30)20(29)15(9-28(16)23(12-27)6-13(7-23)11-32-2)22(31)26-8-14-4-5-17(33-3)18(24)19(14)25/h4-5,9,13,30H,6-8,10-12H2,1-3H3,(H,26,31)
InChIKeyRLNVMAFVCCSJKM-UHFFFAOYSA-N
XLogP2.48
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2'R,4R)-N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 90311773
(2'R,4R)-N-[(3-chloro-4-ethoxy-2-fluorophenyl)methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90311718
(2'R,4S)-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(methoxymethyl)-8-oxo-2-propan-2-ylspiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 134377160
(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
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
(9R,11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-9-(methoxymethyl)-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 122597309
(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'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
(7R,8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-7-methoxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 122471206
(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
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)-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

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?
The IUPAC name of N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide (CID 90323149) is N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide.
What is the SMILES notation for N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?
The canonical SMILES for N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide is COCC1CC2(C1)CN(C)Cc1c(O)c(=O)c(C(=O)NCc3ccc(OC)c(Cl)c3F)cn12.
What is the InChIKey of N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?
The InChIKey is RLNVMAFVCCSJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O5/c1-27-10-16-21(30)20(29)15(9-28(16)23(12-27)6-13(7-23)11-32-2)22(31)26-8-14-4-5-17(33-3)18(24)19(14)25/h4-5,9,13,30H,6-8,10-12H2,1-3H3,(H,26,31).
What are the key properties of N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?
N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide has a molecular weight of 479.94 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluoro-4-methoxyphenyl)methyl]-9-hydroxy-3'-(methoxymethyl)-2-methyl-8-oxospiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide is sourced from PubChem (CID 90323149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).