N-[9-[(dimethylamino)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'-dimethyloxamide

C27H35FN6O5 — CID 67977069

IUPACN-[9-[(dimethylamino)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'-dimethyloxamide
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CN(C)C)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C27H35FN6O5/c1-16-12-17(6-7-18(16)28)13-29-21(36)19-20(35)23(38)34-15-26(14-32(2)3)8-10-27(11-9-26,25(34)30-19)31-22(37)24(39)33(4)5/h6-7,12,35H,8-11,13-15H2,1-5H3,(H,29,36)(H,31,37)
InChIKeyLTTGAVNKSIBJPN-UHFFFAOYSA-N
MW542.61 g/mol
LogP0.86
Rot. Bonds6

About N-[9-[(dimethylamino)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'-dimethyloxamide

N-[9-[(dimethylamino)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'-dimethyloxamide (PubChem CID 67977069) has the molecular formula C27H35FN6O5 and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[9-[(dimethylamino)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'-dimethyloxamide.

Molecular Properties

Compound NameN-[9-[(dimethylamino)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'-dimethyloxamide
PubChem CID67977069
Molecular FormulaC27H35FN6O5
Molecular Weight542.61 g/mol
Exact Mass542.27
IUPAC NameN-[9-[(dimethylamino)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'-dimethyloxamide
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CN(C)C)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C27H35FN6O5/c1-16-12-17(6-7-18(16)28)13-29-21(36)19-20(35)23(38)34-15-26(14-32(2)3)8-10-27(11-9-26,25(34)30-19)31-22(37)24(39)33(4)5/h6-7,12,35H,8-11,13-15H2,1-5H3,(H,29,36)(H,31,37)
InChIKeyLTTGAVNKSIBJPN-UHFFFAOYSA-N
XLogP0.86
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(dimethylamino)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'-dimethyloxamide?
The IUPAC name of N-[9-[(dimethylamino)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'-dimethyloxamide (CID 67977069) is N-[9-[(dimethylamino)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'-dimethyloxamide.
What is the SMILES notation for N-[9-[(dimethylamino)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'-dimethyloxamide?
The canonical SMILES for N-[9-[(dimethylamino)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'-dimethyloxamide is Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CN(C)C)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F.
What is the InChIKey of N-[9-[(dimethylamino)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'-dimethyloxamide?
The InChIKey is LTTGAVNKSIBJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O5/c1-16-12-17(6-7-18(16)28)13-29-21(36)19-20(35)23(38)34-15-26(14-32(2)3)8-10-27(11-9-26,25(34)30-19)31-22(37)24(39)33(4)5/h6-7,12,35H,8-11,13-15H2,1-5H3,(H,29,36)(H,31,37).
What are the key properties of N-[9-[(dimethylamino)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'-dimethyloxamide?
N-[9-[(dimethylamino)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'-dimethyloxamide has a molecular weight of 542.61 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(dimethylamino)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'-dimethyloxamide is sourced from PubChem (CID 67977069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).