(6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine

C27H31F2NO — CID 169173707

IUPAC(6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine
SMILESC=C(C1CC2(CC2)[C@H](NCC)[C@@H]1Cc1cc(F)cc(-c2ccccc2)c1F)[C@H]1CCO1
InChIInChI=1S/C27H31F2NO/c1-3-30-26-22(23(16-27(26)10-11-27)17(2)24-9-12-31-24)14-19-13-20(28)15-21(25(19)29)18-7-5-4-6-8-18/h4-8,13,15,22-24,26,30H,2-3,9-12,14,16H2,1H3/t22-,23?,24-,26-/m1/s1
InChIKeyIDYVHNQUQKPLKG-QYFCNORHSA-N
MW423.55 g/mol
LogP5.91
Rot. Bonds7

About (6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine

(6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine (PubChem CID 169173707) has the molecular formula C27H31F2NO and a molecular weight of 423.55 g/mol. Its IUPAC name is (6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine.

Molecular Properties

Compound Name(6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine
PubChem CID169173707
Molecular FormulaC27H31F2NO
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name(6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine
SMILESC=C(C1CC2(CC2)[C@H](NCC)[C@@H]1Cc1cc(F)cc(-c2ccccc2)c1F)[C@H]1CCO1
InChIInChI=1S/C27H31F2NO/c1-3-30-26-22(23(16-27(26)10-11-27)17(2)24-9-12-31-24)14-19-13-20(28)15-21(25(19)29)18-7-5-4-6-8-18/h4-8,13,15,22-24,26,30H,2-3,9-12,14,16H2,1H3/t22-,23?,24-,26-/m1/s1
InChIKeyIDYVHNQUQKPLKG-QYFCNORHSA-N
XLogP5.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine?
The IUPAC name of (6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine (CID 169173707) is (6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine.
What is the SMILES notation for (6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine?
The canonical SMILES for (6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine is C=C(C1CC2(CC2)[C@H](NCC)[C@@H]1Cc1cc(F)cc(-c2ccccc2)c1F)[C@H]1CCO1.
What is the InChIKey of (6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine?
The InChIKey is IDYVHNQUQKPLKG-QYFCNORHSA-N. The full InChI is InChI=1S/C27H31F2NO/c1-3-30-26-22(23(16-27(26)10-11-27)17(2)24-9-12-31-24)14-19-13-20(28)15-21(25(19)29)18-7-5-4-6-8-18/h4-8,13,15,22-24,26,30H,2-3,9-12,14,16H2,1H3/t22-,23?,24-,26-/m1/s1.
What are the key properties of (6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine?
(6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine has a molecular weight of 423.55 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine is sourced from PubChem (CID 169173707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).