N-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine

C23H30F2N2O — CID 89217871

IUPACN-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine
SMILESC=C(NO)[C@@H](CCCCNCc1ccc(F)cc1)Cc1cc(C)c(F)c(C)c1
InChIInChI=1S/C23H30F2N2O/c1-16-12-20(13-17(2)23(16)25)14-21(18(3)27-28)6-4-5-11-26-15-19-7-9-22(24)10-8-19/h7-10,12-13,21,26-28H,3-6,11,14-15H2,1-2H3/t21-/m0/s1
InChIKeyBJXFSDUBZYEUGF-NRFANRHFSA-N
MW388.50 g/mol
LogP5.19
Rot. Bonds11

About N-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine

N-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine (PubChem CID 89217871) has the molecular formula C23H30F2N2O and a molecular weight of 388.50 g/mol. Its IUPAC name is N-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine.

Molecular Properties

Compound NameN-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine
PubChem CID89217871
Molecular FormulaC23H30F2N2O
Molecular Weight388.50 g/mol
Exact Mass388.23
IUPAC NameN-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine
SMILESC=C(NO)[C@@H](CCCCNCc1ccc(F)cc1)Cc1cc(C)c(F)c(C)c1
InChIInChI=1S/C23H30F2N2O/c1-16-12-20(13-17(2)23(16)25)14-21(18(3)27-28)6-4-5-11-26-15-19-7-9-22(24)10-8-19/h7-10,12-13,21,26-28H,3-6,11,14-15H2,1-2H3/t21-/m0/s1
InChIKeyBJXFSDUBZYEUGF-NRFANRHFSA-N
XLogP5.19
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine?
The IUPAC name of N-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine (CID 89217871) is N-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine.
What is the SMILES notation for N-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine?
The canonical SMILES for N-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine is C=C(NO)[C@@H](CCCCNCc1ccc(F)cc1)Cc1cc(C)c(F)c(C)c1.
What is the InChIKey of N-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine?
The InChIKey is BJXFSDUBZYEUGF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30F2N2O/c1-16-12-20(13-17(2)23(16)25)14-21(18(3)27-28)6-4-5-11-26-15-19-7-9-22(24)10-8-19/h7-10,12-13,21,26-28H,3-6,11,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of N-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine?
N-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine has a molecular weight of 388.50 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine is sourced from PubChem (CID 89217871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).