4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide

C36H54FN7O2 — CID 143970182

IUPAC4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide
SMILESCCC(C)(C)C1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2C(CCC(C)(C)C)c1ccc(C=O)cc1.CNC/C(N)=N/NN
InChIInChI=1S/C33H43FN2O2.C3H11N5/c1-7-32(5,6)26-15-19-33(20-16-26)35-29(25-9-8-10-27(34)21-25)30(38)36(33)28(17-18-31(2,3)4)24-13-11-23(22-37)12-14-24;1-6-2-3(4)7-8-5/h8-14,21-22,26,28H,7,15-20H2,1-6H3;6,8H,2,5H2,1H3,(H2,4,7)
InChIKeyPHSNEDGDFHFNHT-UHFFFAOYSA-N
MW635.87 g/mol
LogP6.10
Rot. Bonds11

About 4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide

4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide (PubChem CID 143970182) has the molecular formula C36H54FN7O2 and a molecular weight of 635.87 g/mol. Its IUPAC name is 4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide.

Molecular Properties

Compound Name4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide
PubChem CID143970182
Molecular FormulaC36H54FN7O2
Molecular Weight635.87 g/mol
Exact Mass635.43
IUPAC Name4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide
SMILESCCC(C)(C)C1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2C(CCC(C)(C)C)c1ccc(C=O)cc1.CNC/C(N)=N/NN
InChIInChI=1S/C33H43FN2O2.C3H11N5/c1-7-32(5,6)26-15-19-33(20-16-26)35-29(25-9-8-10-27(34)21-25)30(38)36(33)28(17-18-31(2,3)4)24-13-11-23(22-37)12-14-24;1-6-2-3(4)7-8-5/h8-14,21-22,26,28H,7,15-20H2,1-6H3;6,8H,2,5H2,1H3,(H2,4,7)
InChIKeyPHSNEDGDFHFNHT-UHFFFAOYSA-N
XLogP6.10
TPSA138.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.87
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide?
The IUPAC name of 4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide (CID 143970182) is 4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide.
What is the SMILES notation for 4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide?
The canonical SMILES for 4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide is CCC(C)(C)C1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2C(CCC(C)(C)C)c1ccc(C=O)cc1.CNC/C(N)=N/NN.
What is the InChIKey of 4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide?
The InChIKey is PHSNEDGDFHFNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN2O2.C3H11N5/c1-7-32(5,6)26-15-19-33(20-16-26)35-29(25-9-8-10-27(34)21-25)30(38)36(33)28(17-18-31(2,3)4)24-13-11-23(22-37)12-14-24;1-6-2-3(4)7-8-5/h8-14,21-22,26,28H,7,15-20H2,1-6H3;6,8H,2,5H2,1H3,(H2,4,7).
What are the key properties of 4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide?
4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide has a molecular weight of 635.87 g/mol, XLogP of 6.10, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzaldehyde;N'-hydrazinyl-2-(methylamino)ethanimidamide is sourced from PubChem (CID 143970182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).