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

C17H19FN2O4 — CID 2975449

IUPACN'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC12CCC(C(=O)NNC(=O)c3ccc(F)cc3)(OC1=O)C2(C)C
InChIInChI=1S/C17H19FN2O4/c1-15(2)16(3)8-9-17(15,24-14(16)23)13(22)20-19-12(21)10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyHGYOKGPICDBSDO-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.71
Rot. Bonds2

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

N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide (PubChem CID 2975449) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide.

Molecular Properties

Compound NameN'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
PubChem CID2975449
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC NameN'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC12CCC(C(=O)NNC(=O)c3ccc(F)cc3)(OC1=O)C2(C)C
InChIInChI=1S/C17H19FN2O4/c1-15(2)16(3)8-9-17(15,24-14(16)23)13(22)20-19-12(21)10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyHGYOKGPICDBSDO-UHFFFAOYSA-N
XLogP1.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,4R)-N-(4-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544490
(1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558833
2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728520
methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 6544491
(1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 98142919
(1R,4S)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 1236888
(4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 176542286
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98152064
2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
CID 19154635
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6574728
(1R,4S)-1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58715389
4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2941015

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
The IUPAC name of N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide (CID 2975449) is N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide.
What is the SMILES notation for N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
The canonical SMILES for N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide is CC12CCC(C(=O)NNC(=O)c3ccc(F)cc3)(OC1=O)C2(C)C.
What is the InChIKey of N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
The InChIKey is HGYOKGPICDBSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-15(2)16(3)8-9-17(15,24-14(16)23)13(22)20-19-12(21)10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide has a molecular weight of 334.35 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide is sourced from PubChem (CID 2975449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).