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,N'-trimethyloxamide

C26H31F2N5O5 — CID 67958476

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,N'-trimethyloxamide
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CF)CCC3(N(C)C(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C26H31F2N5O5/c1-15-11-16(5-6-17(15)28)12-29-20(35)18-19(34)21(36)33-14-25(13-27)7-9-26(10-8-25,24(33)30-18)32(4)23(38)22(37)31(2)3/h5-6,11,34H,7-10,12-14H2,1-4H3,(H,29,35)
InChIKeyBBMOAXZLULBKRZ-UHFFFAOYSA-N
MW531.56 g/mol
LogP1.61
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,N'-trimethyloxamide

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,N'-trimethyloxamide (PubChem CID 67958476) has the molecular formula C26H31F2N5O5 and a molecular weight of 531.56 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,N'-trimethyloxamide.

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,N'-trimethyloxamide
PubChem CID67958476
Molecular FormulaC26H31F2N5O5
Molecular Weight531.56 g/mol
Exact Mass531.23
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,N'-trimethyloxamide
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CF)CCC3(N(C)C(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C26H31F2N5O5/c1-15-11-16(5-6-17(15)28)12-29-20(35)18-19(34)21(36)33-14-25(13-27)7-9-26(10-8-25,24(33)30-18)32(4)23(38)22(37)31(2)3/h5-6,11,34H,7-10,12-14H2,1-4H3,(H,29,35)
InChIKeyBBMOAXZLULBKRZ-UHFFFAOYSA-N
XLogP1.61
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 51.61
H-Bond Donors ≤ 52
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,N'-trimethyloxamide?
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,N'-trimethyloxamide (CID 67958476) 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,N'-trimethyloxamide.
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,N'-trimethyloxamide?
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,N'-trimethyloxamide is Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CF)CCC3(N(C)C(=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,N'-trimethyloxamide?
The InChIKey is BBMOAXZLULBKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O5/c1-15-11-16(5-6-17(15)28)12-29-20(35)18-19(34)21(36)33-14-25(13-27)7-9-26(10-8-25,24(33)30-18)32(4)23(38)22(37)31(2)3/h5-6,11,34H,7-10,12-14H2,1-4H3,(H,29,35).
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,N'-trimethyloxamide?
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,N'-trimethyloxamide has a molecular weight of 531.56 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 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,N'-trimethyloxamide is sourced from PubChem (CID 67958476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).