[2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate

C29H34F2N3O13P — CID 121402191

IUPAC[2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate
SMILESCC(=O)OCOP(=O)(CCN1C[C@@]2(CCOC2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O)OCOC(=O)OC(C)C
InChIInChI=1S/C29H34F2N3O13P/c1-17(2)47-28(40)44-16-46-48(41,45-15-43-18(3)35)9-7-33-13-29(6-8-42-14-29)34-12-21(24(36)25(37)23(34)27(33)39)26(38)32-11-19-4-5-20(30)10-22(19)31/h4-5,10,12,17,37H,6-9,11,13-16H2,1-3H3,(H,32,38)/t29-,48?/m1/s1
InChIKeyLKEUEQMCFZJOSL-CKCLGLHHSA-N
MW701.57 g/mol
LogP2.60
Rot. Bonds13

About [2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate

[2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate (PubChem CID 121402191) has the molecular formula C29H34F2N3O13P and a molecular weight of 701.57 g/mol. Its IUPAC name is [2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate.

Molecular Properties

Compound Name[2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate
PubChem CID121402191
Molecular FormulaC29H34F2N3O13P
Molecular Weight701.57 g/mol
Exact Mass701.18
IUPAC Name[2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate
SMILESCC(=O)OCOP(=O)(CCN1C[C@@]2(CCOC2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O)OCOC(=O)OC(C)C
InChIInChI=1S/C29H34F2N3O13P/c1-17(2)47-28(40)44-16-46-48(41,45-15-43-18(3)35)9-7-33-13-29(6-8-42-14-29)34-12-21(24(36)25(37)23(34)27(33)39)26(38)32-11-19-4-5-20(30)10-22(19)31/h4-5,10,12,17,37H,6-9,11,13-16H2,1-3H3,(H,32,38)/t29-,48?/m1/s1
InChIKeyLKEUEQMCFZJOSL-CKCLGLHHSA-N
XLogP2.60
TPSA198.23 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.57
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-3'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 140943092
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide
CID 121402008
[2-[7'-[(2-fluoro-4-methylphenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 167067853
(3S)-1'-(2-diethoxyphosphorylethyl)-N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 140943023
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
9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide
CID 121402087
N-[(2,4-difluorophenyl)methyl]-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 118183492
bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 158657193
[3-[7'-[(2-fluoro-4-methylphenyl)methylcarbamoyl]-5'-hydroxy-3'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propyl-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate
CID 167068008
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-1-methyl-5,8-dioxospiro[13-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-11,1'-cyclopropane]-4-carboxamide
CID 155258969
3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid
CID 140943020
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

Frequently Asked Questions

What is the IUPAC name of [2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate?
The IUPAC name of [2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate (CID 121402191) is [2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate.
What is the SMILES notation for [2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate?
The canonical SMILES for [2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate is CC(=O)OCOP(=O)(CCN1C[C@@]2(CCOC2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O)OCOC(=O)OC(C)C.
What is the InChIKey of [2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate?
The InChIKey is LKEUEQMCFZJOSL-CKCLGLHHSA-N. The full InChI is InChI=1S/C29H34F2N3O13P/c1-17(2)47-28(40)44-16-46-48(41,45-15-43-18(3)35)9-7-33-13-29(6-8-42-14-29)34-12-21(24(36)25(37)23(34)27(33)39)26(38)32-11-19-4-5-20(30)10-22(19)31/h4-5,10,12,17,37H,6-9,11,13-16H2,1-3H3,(H,32,38)/t29-,48?/m1/s1.
What are the key properties of [2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate?
[2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate has a molecular weight of 701.57 g/mol, XLogP of 2.60, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate is sourced from PubChem (CID 121402191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).