N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide

C27H34FN5O6 — CID 57388783

IUPACN'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide
SMILESCOCC12CCC(N(C)C(=O)C(=O)N(C)C)(CC1)C1=NC(C(=O)NCc3ccc(F)c(C)c3)C(=O)C(=O)N1C2
InChIInChI=1S/C27H34FN5O6/c1-16-12-17(6-7-18(16)28)13-29-21(35)19-20(34)22(36)33-14-26(15-39-5)8-10-27(11-9-26,25(33)30-19)32(4)24(38)23(37)31(2)3/h6-7,12,19H,8-11,13-15H2,1-5H3,(H,29,35)
InChIKeyVMBPAAMRHLPAKQ-UHFFFAOYSA-N
MW543.60 g/mol
LogP0.43
Rot. Bonds6

About N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide

N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide (PubChem CID 57388783) has the molecular formula C27H34FN5O6 and a molecular weight of 543.60 g/mol. Its IUPAC name is N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

Compound NameN'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide
PubChem CID57388783
Molecular FormulaC27H34FN5O6
Molecular Weight543.60 g/mol
Exact Mass543.25
IUPAC NameN'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide
SMILESCOCC12CCC(N(C)C(=O)C(=O)N(C)C)(CC1)C1=NC(C(=O)NCc3ccc(F)c(C)c3)C(=O)C(=O)N1C2
InChIInChI=1S/C27H34FN5O6/c1-16-12-17(6-7-18(16)28)13-29-21(35)19-20(34)22(36)33-14-26(15-39-5)8-10-27(11-9-26,25(33)30-19)32(4)24(38)23(37)31(2)3/h6-7,12,19H,8-11,13-15H2,1-5H3,(H,29,35)
InChIKeyVMBPAAMRHLPAKQ-UHFFFAOYSA-N
XLogP0.43
TPSA128.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
CID 67960212
N-[2-[[[(4-Fluoro-3-methylphenyl)methyl]amino]carbonyl]-6,7,8,9-tetrahydro-3-hydroxy-7-(methoxymethyl)-4-oxo-7,10-ethanopyrimido[1,2-a]azepin-10(4H)-yl]-N,N',N'-trimethyl-ethanediamide
CID 67960341
[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate
CID 67976998
N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide
CID 57389216
9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-ene-4-carboxamide
CID 57389382
N-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide
CID 57389779
[1-[[2-(Dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate
CID 123969857
[1-[[2-(Dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate
CID 123993915
N'-[4-[(4-fluorophenyl)methylcarbamoyl]-9-(hydroxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide
CID 57388780
N'-[9-(cyanomethyl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide
CID 57388781
N'-[9-(fluoromethyl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide
CID 57388782
N'-[9-(cyanomethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide
CID 57388784

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide?
The IUPAC name of N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide (CID 57388783) is N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide.
What is the SMILES notation for N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide?
The canonical SMILES for N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide is COCC12CCC(N(C)C(=O)C(=O)N(C)C)(CC1)C1=NC(C(=O)NCc3ccc(F)c(C)c3)C(=O)C(=O)N1C2.
What is the InChIKey of N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide?
The InChIKey is VMBPAAMRHLPAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O6/c1-16-12-17(6-7-18(16)28)13-29-21(35)19-20(34)22(36)33-14-26(15-39-5)8-10-27(11-9-26,25(33)30-19)32(4)24(38)23(37)31(2)3/h6-7,12,19H,8-11,13-15H2,1-5H3,(H,29,35).
What are the key properties of N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide?
N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide has a molecular weight of 543.60 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(methoxymethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 57388783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).