[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

C32H41F2N4O13P — CID 140943092

IUPAC[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
SMILESCC(C)OC(=O)OCOP(=O)(CCN1n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)N(C)C12CCCC2)OCOC(=O)OC(C)C
InChIInChI=1S/C32H41F2N4O13P/c1-19(2)50-30(43)46-17-48-52(45,49-18-47-31(44)51-20(3)4)13-12-38-32(10-6-7-11-32)36(5)29(42)25-27(40)26(39)23(16-37(25)38)28(41)35-15-21-8-9-22(33)14-24(21)34/h8-9,14,16,19-20,40H,6-7,10-13,15,17-18H2,1-5H3,(H,35,41)
InChIKeyQIPNCQHAYWOKQY-UHFFFAOYSA-N
MW758.66 g/mol
LogP4.32
Rot. Bonds14

About [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

[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 (PubChem CID 140943092) has the molecular formula C32H41F2N4O13P and a molecular weight of 758.66 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140943092
Molecular FormulaC32H41F2N4O13P
Molecular Weight758.66 g/mol
Exact Mass758.24
IUPAC Name[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
SMILESCC(C)OC(=O)OCOP(=O)(CCN1n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)N(C)C12CCCC2)OCOC(=O)OC(C)C
InChIInChI=1S/C32H41F2N4O13P/c1-19(2)50-30(43)46-17-48-52(45,49-18-47-31(44)51-20(3)4)13-12-38-32(10-6-7-11-32)36(5)29(42)25-27(40)26(39)23(16-37(25)38)28(41)35-15-21-8-9-22(33)14-24(21)34/h8-9,14,16,19-20,40H,6-7,10-13,15,17-18H2,1-5H3,(H,35,41)
InChIKeyQIPNCQHAYWOKQY-UHFFFAOYSA-N
XLogP4.32
TPSA201.47 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.66
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-1'-(2-methoxyethyl)-3'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 122660412
(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
[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
[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
[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]-9-hydroxy-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide
CID 90245191
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
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-1',2,3'-trimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 118183429
(7S)-N-[(2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-5,1'-cyclobutane]-13-carboxamide
CID 149163825
(1S,2R,5R)-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[bicyclo[3.1.0]hexane-2,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 90245011
ethyl 7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-5-hydroxy-1-methyl-4,6-dioxospiro[pyrido[2,1-f][1,2,4]triazine-2,3'-pyrrolidine]-1'-carboxylate
CID 118183422
N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-methoxyethyl)-1-[2-(methylamino)ethyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 67742424

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)OC(=O)OCOP(=O)(CCN1n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)N(C)C12CCCC2)OCOC(=O)OC(C)C.
What is the InChIKey of [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?
The InChIKey is QIPNCQHAYWOKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N4O13P/c1-19(2)50-30(43)46-17-48-52(45,49-18-47-31(44)51-20(3)4)13-12-38-32(10-6-7-11-32)36(5)29(42)25-27(40)26(39)23(16-37(25)38)28(41)35-15-21-8-9-22(33)14-24(21)34/h8-9,14,16,19-20,40H,6-7,10-13,15,17-18H2,1-5H3,(H,35,41).
What are the key properties of [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?
[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 has a molecular weight of 758.66 g/mol, XLogP of 4.32, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140943092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).