N-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

C17H18FNO3 — CID 4904356

IUPACN-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(F)cc3)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C17H18FNO3/c1-15(2)16(3)8-9-17(15,13(21)12(16)20)14(22)19-11-6-4-10(18)5-7-11/h4-7H,8-9H2,1-3H3,(H,19,22)
InChIKeyIJAOEVJJBKXHGC-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.73
Rot. Bonds2

About N-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

N-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4904356) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4904356
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC NameN-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(F)cc3)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C17H18FNO3/c1-15(2)16(3)8-9-17(15,13(21)12(16)20)14(22)19-11-6-4-10(18)5-7-11/h4-7H,8-9H2,1-3H3,(H,19,22)
InChIKeyIJAOEVJJBKXHGC-UHFFFAOYSA-N
XLogP2.73
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (CID 4904356) is N-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3ccc(F)cc3)(C(=O)C1=O)C2(C)C.
What is the InChIKey of N-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is IJAOEVJJBKXHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3/c1-15(2)16(3)8-9-17(15,13(21)12(16)20)14(22)19-11-6-4-10(18)5-7-11/h4-7H,8-9H2,1-3H3,(H,19,22).
What are the key properties of N-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
N-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 303.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4904356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).