N'-[9-(cyanomethyl)-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

C27H31FN6O5 — CID 57388781

IUPACN'-[9-(cyanomethyl)-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(CC#N)CCC3(N(C)C(=O)C(=O)N(C)C)CC4)C(=O)C2=O)ccc1F
InChIInChI=1S/C27H31FN6O5/c1-16-13-17(5-6-18(16)28)14-30-21(36)19-20(35)22(37)34-15-26(11-12-29)7-9-27(10-8-26,25(34)31-19)33(4)24(39)23(38)32(2)3/h5-6,13,19H,7-11,14-15H2,1-4H3,(H,30,36)
InChIKeyHGQJEWOLNBDIOM-UHFFFAOYSA-N
MW538.58 g/mol
LogP0.70
Rot. Bonds5

About N'-[9-(cyanomethyl)-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-(cyanomethyl)-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 57388781) has the molecular formula C27H31FN6O5 and a molecular weight of 538.58 g/mol. Its IUPAC name is N'-[9-(cyanomethyl)-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-(cyanomethyl)-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 CID57388781
Molecular FormulaC27H31FN6O5
Molecular Weight538.58 g/mol
Exact Mass538.23
IUPAC NameN'-[9-(cyanomethyl)-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(CC#N)CCC3(N(C)C(=O)C(=O)N(C)C)CC4)C(=O)C2=O)ccc1F
InChIInChI=1S/C27H31FN6O5/c1-16-13-17(5-6-18(16)28)14-30-21(36)19-20(35)22(37)34-15-26(11-12-29)7-9-27(10-8-26,25(34)31-19)33(4)24(39)23(38)32(2)3/h5-6,13,19H,7-11,14-15H2,1-4H3,(H,30,36)
InChIKeyHGQJEWOLNBDIOM-UHFFFAOYSA-N
XLogP0.70
TPSA143.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 50.70
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-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-(cyanomethyl)-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 57388781) is N'-[9-(cyanomethyl)-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-(cyanomethyl)-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-(cyanomethyl)-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(CC#N)CCC3(N(C)C(=O)C(=O)N(C)C)CC4)C(=O)C2=O)ccc1F.
What is the InChIKey of N'-[9-(cyanomethyl)-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 HGQJEWOLNBDIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O5/c1-16-13-17(5-6-18(16)28)14-30-21(36)19-20(35)22(37)34-15-26(11-12-29)7-9-27(10-8-26,25(34)31-19)33(4)24(39)23(38)32(2)3/h5-6,13,19H,7-11,14-15H2,1-4H3,(H,30,36).
What are the key properties of N'-[9-(cyanomethyl)-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-(cyanomethyl)-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 538.58 g/mol, XLogP of 0.70, 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-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 57388781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).