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

C24H26ClF2N5O5 — CID 57389031

IUPACN'-[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
SMILESCN(C)C(=O)C(=O)N(C)C12CCC(F)(CC1)CN1C(=O)C(=O)C(C(=O)NCc3cccc(Cl)c3F)N=C12
InChIInChI=1S/C24H26ClF2N5O5/c1-30(2)20(36)21(37)31(3)24-9-7-23(27,8-10-24)12-32-19(35)17(33)16(29-22(24)32)18(34)28-11-13-5-4-6-14(25)15(13)26/h4-6,16H,7-12H2,1-3H3,(H,28,34)
InChIKeyMWPGSIUWYNVUQX-UHFFFAOYSA-N
MW537.95 g/mol
LogP0.86
Rot. Bonds4

About 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

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 (PubChem CID 57389031) has the molecular formula C24H26ClF2N5O5 and a molecular weight of 537.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID57389031
Molecular FormulaC24H26ClF2N5O5
Molecular Weight537.95 g/mol
Exact Mass537.16
IUPAC NameN'-[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
SMILESCN(C)C(=O)C(=O)N(C)C12CCC(F)(CC1)CN1C(=O)C(=O)C(C(=O)NCc3cccc(Cl)c3F)N=C12
InChIInChI=1S/C24H26ClF2N5O5/c1-30(2)20(36)21(37)31(3)24-9-7-23(27,8-10-24)12-32-19(35)17(33)16(29-22(24)32)18(34)28-11-13-5-4-6-14(25)15(13)26/h4-6,16H,7-12H2,1-3H3,(H,28,34)
InChIKeyMWPGSIUWYNVUQX-UHFFFAOYSA-N
XLogP0.86
TPSA119.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.95
LogP ≤ 50.86
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)C(=O)N(C)C12CCC(F)(CC1)CN1C(=O)C(=O)C(C(=O)NCc3cccc(Cl)c3F)N=C12.
What is the InChIKey of 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?
The InChIKey is MWPGSIUWYNVUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N5O5/c1-30(2)20(36)21(37)31(3)24-9-7-23(27,8-10-24)12-32-19(35)17(33)16(29-22(24)32)18(34)28-11-13-5-4-6-14(25)15(13)26/h4-6,16H,7-12H2,1-3H3,(H,28,34).
What are the key properties of 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?
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 has a molecular weight of 537.95 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57389031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).