[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

C33H44FN4O13P — CID 167068008

IUPAC[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
SMILESCc1ccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N(C)C2(CCOC2)N3CCCP(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)c(F)c1
InChIInChI=1S/C33H44FN4O13P/c1-20(2)50-31(43)46-18-48-52(49-19-47-32(44)51-21(3)4)13-7-11-38-33(10-12-45-17-33)36(6)30(42)26-28(40)27(39)24(16-37(26)38)29(41)35-15-23-9-8-22(5)14-25(23)34/h8-9,14,16,20-21,40H,7,10-13,15,17-19H2,1-6H3,(H,35,41)
InChIKeyFFEIXDHJUKDLRB-UHFFFAOYSA-N
MW754.70 g/mol
LogP3.85
Rot. Bonds15

About [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

[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 (PubChem CID 167068008) has the molecular formula C33H44FN4O13P and a molecular weight of 754.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID167068008
Molecular FormulaC33H44FN4O13P
Molecular Weight754.70 g/mol
Exact Mass754.26
IUPAC Name[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
SMILESCc1ccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N(C)C2(CCOC2)N3CCCP(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)c(F)c1
InChIInChI=1S/C33H44FN4O13P/c1-20(2)50-31(43)46-18-48-52(49-19-47-32(44)51-21(3)4)13-7-11-38-33(10-12-45-17-33)36(6)30(42)26-28(40)27(39)24(16-37(26)38)29(41)35-15-23-9-8-22(5)14-25(23)34/h8-9,14,16,20-21,40H,7,10-13,15,17-19H2,1-6H3,(H,35,41)
InChIKeyFFEIXDHJUKDLRB-UHFFFAOYSA-N
XLogP3.85
TPSA193.63 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.70
LogP ≤ 53.85
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 [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 with MolForge

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Related Compounds

[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
3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 167067863
[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
(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
3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid
CID 145314495
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
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 118183426
[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
N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 118183459
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]-5'-hydroxy-1',2,3'-trimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 118183429
(2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 121422218

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N(C)C2(CCOC2)N3CCCP(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)c(F)c1.
What is the InChIKey of [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?
The InChIKey is FFEIXDHJUKDLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN4O13P/c1-20(2)50-31(43)46-18-48-52(49-19-47-32(44)51-21(3)4)13-7-11-38-33(10-12-45-17-33)36(6)30(42)26-28(40)27(39)24(16-37(26)38)29(41)35-15-23-9-8-22(5)14-25(23)34/h8-9,14,16,20-21,40H,7,10-13,15,17-19H2,1-6H3,(H,35,41).
What are the key properties of [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?
[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 has a molecular weight of 754.70 g/mol, XLogP of 3.85, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 167068008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).