methyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate

C25H32FN3O4 — CID 155063946

IUPACmethyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CN(C(=O)C34CC(F)C(C3)C4)c3cccc(/C(N)=N/O)c3)(CC1)CC2
InChIInChI=1S/C25H32FN3O4/c1-33-22(31)24-8-5-23(6-9-24,7-10-24)15-29(18-4-2-3-16(11-18)20(27)28-32)21(30)25-12-17(13-25)19(26)14-25/h2-4,11,17,19,32H,5-10,12-15H2,1H3,(H2,27,28)
InChIKeyQXFYBVOOKYCZNA-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.77
Rot. Bonds6

About methyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 155063946) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID155063946
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Namemethyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CN(C(=O)C34CC(F)C(C3)C4)c3cccc(/C(N)=N/O)c3)(CC1)CC2
InChIInChI=1S/C25H32FN3O4/c1-33-22(31)24-8-5-23(6-9-24,7-10-24)15-29(18-4-2-3-16(11-18)20(27)28-32)21(30)25-12-17(13-25)19(26)14-25/h2-4,11,17,19,32H,5-10,12-15H2,1H3,(H2,27,28)
InChIKeyQXFYBVOOKYCZNA-UHFFFAOYSA-N
XLogP3.77
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 162461654
methyl 4-[[N-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-3-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 157418422
N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide
CID 103557935
2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide
CID 171474261
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932856
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300
3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide
CID 155063984
3-[ethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979490
2-cyclohexyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide
CID 76932669
methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 154683004
3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932851
1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea
CID 76979261

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 155063946) is methyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CN(C(=O)C34CC(F)C(C3)C4)c3cccc(/C(N)=N/O)c3)(CC1)CC2.
What is the InChIKey of methyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is QXFYBVOOKYCZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-33-22(31)24-8-5-23(6-9-24,7-10-24)15-29(18-4-2-3-16(11-18)20(27)28-32)21(30)25-12-17(13-25)19(26)14-25/h2-4,11,17,19,32H,5-10,12-15H2,1H3,(H2,27,28).
What are the key properties of methyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-(3-fluorobicyclo[2.1.1]hexane-1-carbonyl)-3-[(Z)-N'-hydroxycarbamimidoyl]anilino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 155063946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).