N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide

C26H30F3N5O5 — CID 71100216

IUPACN'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
SMILESCN(C)C(=O)C(=O)N(C)C12CCC(CC(F)F)(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C26H30F3N5O5/c1-32(2)22(38)23(39)33(3)26-10-8-25(9-11-26,12-17(28)29)14-34-21(37)19(35)18(31-24(26)34)20(36)30-13-15-4-6-16(27)7-5-15/h4-7,17,35H,8-14H2,1-3H3,(H,30,36)
InChIKeyRUIUBVWTFNVODY-UHFFFAOYSA-N
MW549.55 g/mol
LogP1.99
Rot. Bonds6

About N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide

N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (PubChem CID 71100216) has the molecular formula C26H30F3N5O5 and a molecular weight of 549.55 g/mol. Its IUPAC name is N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

Compound NameN'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
PubChem CID71100216
Molecular FormulaC26H30F3N5O5
Molecular Weight549.55 g/mol
Exact Mass549.22
IUPAC NameN'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
SMILESCN(C)C(=O)C(=O)N(C)C12CCC(CC(F)F)(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C26H30F3N5O5/c1-32(2)22(38)23(39)33(3)26-10-8-25(9-11-26,12-17(28)29)14-34-21(37)19(35)18(31-24(26)34)20(36)30-13-15-4-6-16(27)7-5-15/h4-7,17,35H,8-14H2,1-3H3,(H,30,36)
InChIKeyRUIUBVWTFNVODY-UHFFFAOYSA-N
XLogP1.99
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide with MolForge

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Related Compounds

N'-[9-fluoro-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 67959914
N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 67977049
N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-methoxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N'-dimethyloxamide
CID 91074203
[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate
CID 67977107
N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 57336780
N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 71100200
N'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 71100183
8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
CID 54698311
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide
CID 91251624
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-7,8-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54684172
8-[2-(dimethylamino)acetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54698283
2-[1-(dimethylamino)cyclopropyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135446250

Frequently Asked Questions

What is the IUPAC name of N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
The IUPAC name of N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (CID 71100216) is N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide.
What is the SMILES notation for N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
The canonical SMILES for N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide is CN(C)C(=O)C(=O)N(C)C12CCC(CC(F)F)(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.
What is the InChIKey of N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
The InChIKey is RUIUBVWTFNVODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O5/c1-32(2)22(38)23(39)33(3)26-10-8-25(9-11-26,12-17(28)29)14-34-21(37)19(35)18(31-24(26)34)20(36)30-13-15-4-6-16(27)7-5-15/h4-7,17,35H,8-14H2,1-3H3,(H,30,36).
What are the key properties of N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide has a molecular weight of 549.55 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 71100216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).