[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate

C28H36FN5O7 — CID 123993915

IUPAC[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate
SMILESCC(=O)OCC12CCC(N(C)C(=O)C(=O)N(C)C)(CC1)C1=NC(C(=O)NCc3ccc(F)c(C)c3)C(=O)C(O)N1C2
InChIInChI=1S/C28H36FN5O7/c1-16-12-18(6-7-19(16)29)13-30-22(37)20-21(36)23(38)34-14-27(15-41-17(2)35)8-10-28(11-9-27,26(34)31-20)33(5)25(40)24(39)32(3)4/h6-7,12,20,23,38H,8-11,13-15H2,1-5H3,(H,30,37)
InChIKeyLJCCKAQGCVEXCS-UHFFFAOYSA-N
MW573.62 g/mol
LogP0.14
Rot. Bonds6

About [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate

[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate (PubChem CID 123993915) has the molecular formula C28H36FN5O7 and a molecular weight of 573.62 g/mol. Its IUPAC name is [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate.

Molecular Properties

Compound Name[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate
PubChem CID123993915
Molecular FormulaC28H36FN5O7
Molecular Weight573.62 g/mol
Exact Mass573.26
IUPAC Name[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate
SMILESCC(=O)OCC12CCC(N(C)C(=O)C(=O)N(C)C)(CC1)C1=NC(C(=O)NCc3ccc(F)c(C)c3)C(=O)C(O)N1C2
InChIInChI=1S/C28H36FN5O7/c1-16-12-18(6-7-19(16)29)13-30-22(37)20-21(36)23(38)34-14-27(15-41-17(2)35)8-10-28(11-9-27,26(34)31-20)33(5)25(40)24(39)32(3)4/h6-7,12,20,23,38H,8-11,13-15H2,1-5H3,(H,30,37)
InChIKeyLJCCKAQGCVEXCS-UHFFFAOYSA-N
XLogP0.14
TPSA148.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate?
The IUPAC name of [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate (CID 123993915) is [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate.
What is the SMILES notation for [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate?
The canonical SMILES for [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate is CC(=O)OCC12CCC(N(C)C(=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 [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate?
The InChIKey is LJCCKAQGCVEXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O7/c1-16-12-18(6-7-19(16)29)13-30-22(37)20-21(36)23(38)34-14-27(15-41-17(2)35)8-10-28(11-9-27,26(34)31-20)33(5)25(40)24(39)32(3)4/h6-7,12,20,23,38H,8-11,13-15H2,1-5H3,(H,30,37).
What are the key properties of [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate?
[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate has a molecular weight of 573.62 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-hydroxy-5-oxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate is sourced from PubChem (CID 123993915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).