N-[9-(fluoromethyl)-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

C25H29F2N5O5 — CID 67960372

IUPACN-[9-(fluoromethyl)-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(CF)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C25H29F2N5O5/c1-14-10-15(4-5-16(14)27)11-28-19(34)17-18(33)21(36)32-13-24(12-26)6-8-25(9-7-24,23(32)29-17)30-20(35)22(37)31(2)3/h4-5,10,33H,6-9,11-13H2,1-3H3,(H,28,34)(H,30,35)
InChIKeyJORNWWNQDADSJG-UHFFFAOYSA-N
MW517.53 g/mol
LogP1.27
Rot. Bonds5

About N-[9-(fluoromethyl)-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-(fluoromethyl)-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 67960372) has the molecular formula C25H29F2N5O5 and a molecular weight of 517.53 g/mol. Its IUPAC name is N-[9-(fluoromethyl)-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-(fluoromethyl)-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 CID67960372
Molecular FormulaC25H29F2N5O5
Molecular Weight517.53 g/mol
Exact Mass517.21
IUPAC NameN-[9-(fluoromethyl)-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(CF)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C25H29F2N5O5/c1-14-10-15(4-5-16(14)27)11-28-19(34)17-18(33)21(36)32-13-24(12-26)6-8-25(9-7-24,23(32)29-17)30-20(35)22(37)31(2)3/h4-5,10,33H,6-9,11-13H2,1-3H3,(H,28,34)(H,30,35)
InChIKeyJORNWWNQDADSJG-UHFFFAOYSA-N
XLogP1.27
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(fluoromethyl)-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-(fluoromethyl)-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 67960372) is N-[9-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-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(CF)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F.
What is the InChIKey of N-[9-(fluoromethyl)-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 JORNWWNQDADSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O5/c1-14-10-15(4-5-16(14)27)11-28-19(34)17-18(33)21(36)32-13-24(12-26)6-8-25(9-7-24,23(32)29-17)30-20(35)22(37)31(2)3/h4-5,10,33H,6-9,11-13H2,1-3H3,(H,28,34)(H,30,35).
What are the key properties of N-[9-(fluoromethyl)-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-(fluoromethyl)-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 517.53 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(fluoromethyl)-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 67960372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).