N'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide

C30H40FN7O6 — CID 67977116

IUPACN'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CNC(=O)CN(C)C)CCC3(N(C)C(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C30H40FN7O6/c1-18-13-19(7-8-20(18)31)14-32-24(41)22-23(40)25(42)38-17-29(16-33-21(39)15-35(2)3)9-11-30(12-10-29,28(38)34-22)37(6)27(44)26(43)36(4)5/h7-8,13,40H,9-12,14-17H2,1-6H3,(H,32,41)(H,33,39)
InChIKeyBEAYYOZFCUPKNK-UHFFFAOYSA-N
MW613.69 g/mol
LogP0.32
Rot. Bonds8

About N'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide

N'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (PubChem CID 67977116) has the molecular formula C30H40FN7O6 and a molecular weight of 613.69 g/mol. Its IUPAC name is N'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

Compound NameN'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
PubChem CID67977116
Molecular FormulaC30H40FN7O6
Molecular Weight613.69 g/mol
Exact Mass613.30
IUPAC NameN'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CNC(=O)CN(C)C)CCC3(N(C)C(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C30H40FN7O6/c1-18-13-19(7-8-20(18)31)14-32-24(41)22-23(40)25(42)38-17-29(16-33-21(39)15-35(2)3)9-11-30(12-10-29,28(38)34-22)37(6)27(44)26(43)36(4)5/h7-8,13,40H,9-12,14-17H2,1-6H3,(H,32,41)(H,33,39)
InChIKeyBEAYYOZFCUPKNK-UHFFFAOYSA-N
XLogP0.32
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
The IUPAC name of N'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (CID 67977116) is N'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide.
What is the SMILES notation for N'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
The canonical SMILES for N'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide is Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CNC(=O)CN(C)C)CCC3(N(C)C(=O)C(=O)N(C)C)CC2)ccc1F.
What is the InChIKey of N'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
The InChIKey is BEAYYOZFCUPKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN7O6/c1-18-13-19(7-8-20(18)31)14-32-24(41)22-23(40)25(42)38-17-29(16-33-21(39)15-35(2)3)9-11-30(12-10-29,28(38)34-22)37(6)27(44)26(43)36(4)5/h7-8,13,40H,9-12,14-17H2,1-6H3,(H,32,41)(H,33,39).
What are the key properties of N'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
N'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide has a molecular weight of 613.69 g/mol, XLogP of 0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-[[[2-(dimethylamino)acetyl]amino]methyl]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 67977116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).