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

C26H29FN6O5 — CID 57388784

IUPACN'-[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
SMILESCN(C)C(=O)C(=O)N(C)C12CCC(CC#N)(CC1)CN1C(=O)C(=O)C(C(=O)NCc3ccc(F)cc3)N=C12
InChIInChI=1S/C26H29FN6O5/c1-31(2)22(37)23(38)32(3)26-10-8-25(9-11-26,12-13-28)15-33-21(36)19(34)18(30-24(26)33)20(35)29-14-16-4-6-17(27)7-5-16/h4-7,18H,8-12,14-15H2,1-3H3,(H,29,35)
InChIKeyBKJVZBWQFYDWJW-UHFFFAOYSA-N
MW524.55 g/mol
LogP0.39
Rot. Bonds5

About 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

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 (PubChem CID 57388784) has the molecular formula C26H29FN6O5 and a molecular weight of 524.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID57388784
Molecular FormulaC26H29FN6O5
Molecular Weight524.55 g/mol
Exact Mass524.22
IUPAC NameN'-[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
SMILESCN(C)C(=O)C(=O)N(C)C12CCC(CC#N)(CC1)CN1C(=O)C(=O)C(C(=O)NCc3ccc(F)cc3)N=C12
InChIInChI=1S/C26H29FN6O5/c1-31(2)22(37)23(38)32(3)26-10-8-25(9-11-26,12-13-28)15-33-21(36)19(34)18(30-24(26)33)20(35)29-14-16-4-6-17(27)7-5-16/h4-7,18H,8-12,14-15H2,1-3H3,(H,29,35)
InChIKeyBKJVZBWQFYDWJW-UHFFFAOYSA-N
XLogP0.39
TPSA143.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 50.39
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)C(=O)N(C)C12CCC(CC#N)(CC1)CN1C(=O)C(=O)C(C(=O)NCc3ccc(F)cc3)N=C12.
What is the InChIKey of 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?
The InChIKey is BKJVZBWQFYDWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O5/c1-31(2)22(37)23(38)32(3)26-10-8-25(9-11-26,12-13-28)15-33-21(36)19(34)18(30-24(26)33)20(35)29-14-16-4-6-17(27)7-5-16/h4-7,18H,8-12,14-15H2,1-3H3,(H,29,35).
What are the key properties of 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?
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 has a molecular weight of 524.55 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57388784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).