N-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide

C26H31FN6O6 — CID 57389779

IUPACN-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide
SMILESCC(=O)NC12CCC(NC(=O)C(=O)N(C)C)(CC1)C1=NC(C(=O)NCc3ccc(F)c(C)c3)C(=O)C(=O)N1C2
InChIInChI=1S/C26H31FN6O6/c1-14-11-16(5-6-17(14)27)12-28-20(36)18-19(35)22(38)33-13-25(30-15(2)34)7-9-26(10-8-25,24(33)29-18)31-21(37)23(39)32(3)4/h5-6,11,18H,7-10,12-13H2,1-4H3,(H,28,36)(H,30,34)(H,31,37)
InChIKeyMJYOWVGZESIBTN-UHFFFAOYSA-N
MW542.57 g/mol
LogP-0.67
Rot. Bonds5

About N-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide

N-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide (PubChem CID 57389779) has the molecular formula C26H31FN6O6 and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide.

Molecular Properties

Compound NameN-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide
PubChem CID57389779
Molecular FormulaC26H31FN6O6
Molecular Weight542.57 g/mol
Exact Mass542.23
IUPAC NameN-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide
SMILESCC(=O)NC12CCC(NC(=O)C(=O)N(C)C)(CC1)C1=NC(C(=O)NCc3ccc(F)c(C)c3)C(=O)C(=O)N1C2
InChIInChI=1S/C26H31FN6O6/c1-14-11-16(5-6-17(14)27)12-28-20(36)18-19(35)22(38)33-13-25(30-15(2)34)7-9-26(10-8-25,24(33)29-18)31-21(37)23(39)32(3)4/h5-6,11,18H,7-10,12-13H2,1-4H3,(H,28,36)(H,30,34)(H,31,37)
InChIKeyMJYOWVGZESIBTN-UHFFFAOYSA-N
XLogP-0.67
TPSA157.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
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-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide?
The IUPAC name of N-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide (CID 57389779) is N-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide.
What is the SMILES notation for N-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide?
The canonical SMILES for N-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide is CC(=O)NC12CCC(NC(=O)C(=O)N(C)C)(CC1)C1=NC(C(=O)NCc3ccc(F)c(C)c3)C(=O)C(=O)N1C2.
What is the InChIKey of N-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide?
The InChIKey is MJYOWVGZESIBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O6/c1-14-11-16(5-6-17(14)27)12-28-20(36)18-19(35)22(38)33-13-25(30-15(2)34)7-9-26(10-8-25,24(33)29-18)31-21(37)23(39)32(3)4/h5-6,11,18H,7-10,12-13H2,1-4H3,(H,28,36)(H,30,34)(H,31,37).
What are the key properties of N-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide?
N-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide has a molecular weight of 542.57 g/mol, XLogP of -0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-acetamido-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 57389779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).