N-[9-fluoro-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'-methyl-N'-propan-2-yloxamide

C26H31F2N5O5 — CID 67958801

IUPACN-[9-fluoro-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'-methyl-N'-propan-2-yloxamide
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(F)CCC3(NC(=O)C(=O)N(C)C(C)C)CC2)ccc1F
InChIInChI=1S/C26H31F2N5O5/c1-14(2)32(4)23(38)21(36)31-26-9-7-25(28,8-10-26)13-33-22(37)19(34)18(30-24(26)33)20(35)29-12-16-5-6-17(27)15(3)11-16/h5-6,11,14,34H,7-10,12-13H2,1-4H3,(H,29,35)(H,31,36)
InChIKeyUCMDSCJMGPMMNO-UHFFFAOYSA-N
MW531.56 g/mol
LogP1.80
Rot. Bonds5

About N-[9-fluoro-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'-methyl-N'-propan-2-yloxamide

N-[9-fluoro-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'-methyl-N'-propan-2-yloxamide (PubChem CID 67958801) has the molecular formula C26H31F2N5O5 and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[9-fluoro-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'-methyl-N'-propan-2-yloxamide.

Molecular Properties

Compound NameN-[9-fluoro-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'-methyl-N'-propan-2-yloxamide
PubChem CID67958801
Molecular FormulaC26H31F2N5O5
Molecular Weight531.56 g/mol
Exact Mass531.23
IUPAC NameN-[9-fluoro-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'-methyl-N'-propan-2-yloxamide
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(F)CCC3(NC(=O)C(=O)N(C)C(C)C)CC2)ccc1F
InChIInChI=1S/C26H31F2N5O5/c1-14(2)32(4)23(38)21(36)31-26-9-7-25(28,8-10-26)13-33-22(37)19(34)18(30-24(26)33)20(35)29-12-16-5-6-17(27)15(3)11-16/h5-6,11,14,34H,7-10,12-13H2,1-4H3,(H,29,35)(H,31,36)
InChIKeyUCMDSCJMGPMMNO-UHFFFAOYSA-N
XLogP1.80
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 51.80
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-fluoro-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'-methyl-N'-propan-2-yloxamide?
The IUPAC name of N-[9-fluoro-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'-methyl-N'-propan-2-yloxamide (CID 67958801) is N-[9-fluoro-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'-methyl-N'-propan-2-yloxamide.
What is the SMILES notation for N-[9-fluoro-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'-methyl-N'-propan-2-yloxamide?
The canonical SMILES for N-[9-fluoro-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'-methyl-N'-propan-2-yloxamide is Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(F)CCC3(NC(=O)C(=O)N(C)C(C)C)CC2)ccc1F.
What is the InChIKey of N-[9-fluoro-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'-methyl-N'-propan-2-yloxamide?
The InChIKey is UCMDSCJMGPMMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O5/c1-14(2)32(4)23(38)21(36)31-26-9-7-25(28,8-10-26)13-33-22(37)19(34)18(30-24(26)33)20(35)29-12-16-5-6-17(27)15(3)11-16/h5-6,11,14,34H,7-10,12-13H2,1-4H3,(H,29,35)(H,31,36).
What are the key properties of N-[9-fluoro-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'-methyl-N'-propan-2-yloxamide?
N-[9-fluoro-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'-methyl-N'-propan-2-yloxamide has a molecular weight of 531.56 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-fluoro-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'-methyl-N'-propan-2-yloxamide is sourced from PubChem (CID 67958801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).