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

C26H31F2N5O5 — CID 57388782

IUPACN'-[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
SMILESCc1cc(CNC(=O)C2N=C3N(CC4(CF)CCC3(N(C)C(=O)C(=O)N(C)C)CC4)C(=O)C2=O)ccc1F
InChIInChI=1S/C26H31F2N5O5/c1-15-11-16(5-6-17(15)28)12-29-20(35)18-19(34)21(36)33-14-25(13-27)7-9-26(10-8-25,24(33)30-18)32(4)23(38)22(37)31(2)3/h5-6,11,18H,7-10,12-14H2,1-4H3,(H,29,35)
InChIKeyDXHFGQPSZVOMCD-UHFFFAOYSA-N
MW531.56 g/mol
LogP0.76
Rot. Bonds5

About 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

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 (PubChem CID 57388782) has the molecular formula C26H31F2N5O5 and a molecular weight of 531.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID57388782
Molecular FormulaC26H31F2N5O5
Molecular Weight531.56 g/mol
Exact Mass531.23
IUPAC NameN'-[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
SMILESCc1cc(CNC(=O)C2N=C3N(CC4(CF)CCC3(N(C)C(=O)C(=O)N(C)C)CC4)C(=O)C2=O)ccc1F
InChIInChI=1S/C26H31F2N5O5/c1-15-11-16(5-6-17(15)28)12-29-20(35)18-19(34)21(36)33-14-25(13-27)7-9-26(10-8-25,24(33)30-18)32(4)23(38)22(37)31(2)3/h5-6,11,18H,7-10,12-14H2,1-4H3,(H,29,35)
InChIKeyDXHFGQPSZVOMCD-UHFFFAOYSA-N
XLogP0.76
TPSA119.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[7-(Fluoromethyl)-2-[[[(4-fluoro-3-methylphenyl)methyl]amino]carbonyl]-6,7,8,9-tetrahydro-3-hydroxy-4-oxo-7,10-ethanopyrimido[1,2-a]azepin-10(4H)-yl]-N,N',N'-trimethyl-ethanediamide
CID 67958476
N-[9-fluoro-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'-methyl-N'-propan-2-yloxamide
CID 67958801
N-[9-(fluoromethyl)-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'-dimethyloxamide
CID 67960372
N-[9-(diethylaminomethyl)-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'-dimethyloxamide
CID 67977048
N-[9-[(dimethylamino)methyl]-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'-dimethyloxamide
CID 67977069
N-[9-[[ethyl(methyl)amino]methyl]-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'-dimethyloxamide
CID 67977099
N'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-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 67977116
N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
CID 67977119
N'-[4-[(2,4-difluoro-3-methylphenyl)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 67977143
N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-fluoro-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N,N,N'-trimethyloxamide
CID 57389031
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CNC(=O)C2N=C3N(CC4(CF)CCC3(N(C)C(=O)C(=O)N(C)C)CC4)C(=O)C2=O)ccc1F.
What is the InChIKey of 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?
The InChIKey is DXHFGQPSZVOMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O5/c1-15-11-16(5-6-17(15)28)12-29-20(35)18-19(34)21(36)33-14-25(13-27)7-9-26(10-8-25,24(33)30-18)32(4)23(38)22(37)31(2)3/h5-6,11,18H,7-10,12-14H2,1-4H3,(H,29,35).
What are the key properties of 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?
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 has a molecular weight of 531.56 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57388782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).