2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide

C18H20BrFN2O3 — CID 4728520

IUPAC2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC12CCC(C(=O)NNC(=O)c3ccc(F)cc3)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C18H20BrFN2O3/c1-16(2)17(3)8-9-18(16,12(19)13(17)23)15(25)22-21-14(24)10-4-6-11(20)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyFJMWIKMWAGCFBJ-UHFFFAOYSA-N
MW411.27 g/mol
LogP2.75
Rot. Bonds2

About 2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide

2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide (PubChem CID 4728520) has the molecular formula C18H20BrFN2O3 and a molecular weight of 411.27 g/mol. Its IUPAC name is 2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide.

Molecular Properties

Compound Name2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
PubChem CID4728520
Molecular FormulaC18H20BrFN2O3
Molecular Weight411.27 g/mol
Exact Mass410.06
IUPAC Name2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC12CCC(C(=O)NNC(=O)c3ccc(F)cc3)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C18H20BrFN2O3/c1-16(2)17(3)8-9-18(16,12(19)13(17)23)15(25)22-21-14(24)10-4-6-11(20)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyFJMWIKMWAGCFBJ-UHFFFAOYSA-N
XLogP2.75
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide with MolForge

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Related Compounds

2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858633
(1R,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
CID 7082200
N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 2975449
(1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98152140
1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea
CID 47159837
N'-(4-bromobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 4632085
2-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728505
N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
CID 2709679
(1R,2R,4S)-2-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
CID 98362742
4-[[[(4-fluorobenzoyl)amino]carbamoylamino]methyl]-N,N-dimethylbenzamide
CID 87003303
N'-tert-butyl-4-fluorobenzohydrazide
CID 15617766
N'-(4-methoxybenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728354

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide?
The IUPAC name of 2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide (CID 4728520) is 2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide.
What is the SMILES notation for 2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide?
The canonical SMILES for 2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide is CC12CCC(C(=O)NNC(=O)c3ccc(F)cc3)(C(Br)C1=O)C2(C)C.
What is the InChIKey of 2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide?
The InChIKey is FJMWIKMWAGCFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O3/c1-16(2)17(3)8-9-18(16,12(19)13(17)23)15(25)22-21-14(24)10-4-6-11(20)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of 2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide?
2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide has a molecular weight of 411.27 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide is sourced from PubChem (CID 4728520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).