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

C25H30FN5O6 — CID 57388780

IUPACN'-[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
SMILESCN(C)C(=O)C(=O)N(C)C12CCC(CO)(CC1)CN1C(=O)C(=O)C(C(=O)NCc3ccc(F)cc3)N=C12
InChIInChI=1S/C25H30FN5O6/c1-29(2)21(36)22(37)30(3)25-10-8-24(14-32,9-11-25)13-31-20(35)18(33)17(28-23(25)31)19(34)27-12-15-4-6-16(26)7-5-15/h4-7,17,32H,8-14H2,1-3H3,(H,27,34)
InChIKeyNNNWCLAHNDHHJG-UHFFFAOYSA-N
MW515.54 g/mol
LogP-0.53
Rot. Bonds5

About 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

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 (PubChem CID 57388780) has the molecular formula C25H30FN5O6 and a molecular weight of 515.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID57388780
Molecular FormulaC25H30FN5O6
Molecular Weight515.54 g/mol
Exact Mass515.22
IUPAC NameN'-[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
SMILESCN(C)C(=O)C(=O)N(C)C12CCC(CO)(CC1)CN1C(=O)C(=O)C(C(=O)NCc3ccc(F)cc3)N=C12
InChIInChI=1S/C25H30FN5O6/c1-29(2)21(36)22(37)30(3)25-10-8-24(14-32,9-11-25)13-31-20(35)18(33)17(28-23(25)31)19(34)27-12-15-4-6-16(26)7-5-15/h4-7,17,32H,8-14H2,1-3H3,(H,27,34)
InChIKeyNNNWCLAHNDHHJG-UHFFFAOYSA-N
XLogP-0.53
TPSA139.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
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'-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)C(=O)N(C)C12CCC(CO)(CC1)CN1C(=O)C(=O)C(C(=O)NCc3ccc(F)cc3)N=C12.
What is the InChIKey of 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?
The InChIKey is NNNWCLAHNDHHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O6/c1-29(2)21(36)22(37)30(3)25-10-8-24(14-32,9-11-25)13-31-20(35)18(33)17(28-23(25)31)19(34)27-12-15-4-6-16(26)7-5-15/h4-7,17,32H,8-14H2,1-3H3,(H,27,34).
What are the key properties of 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?
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 has a molecular weight of 515.54 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57388780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).