(4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol

C21H27NO2 — CID 58157105

IUPAC(4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol
SMILESCN(C)CCC[C@@]1(O)c2ccccc2OCC[C@@H]1c1ccccc1
InChIInChI=1S/C21H27NO2/c1-22(2)15-8-14-21(23)18(17-9-4-3-5-10-17)13-16-24-20-12-7-6-11-19(20)21/h3-7,9-12,18,23H,8,13-16H2,1-2H3/t18-,21+/m1/s1
InChIKeyPFFOVYPNWIMZQE-NQIIRXRSSA-N
MW325.45 g/mol
LogP3.78
Rot. Bonds5

About (4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol

(4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol (PubChem CID 58157105) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol.

Molecular Properties

Compound Name(4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol
PubChem CID58157105
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol
SMILESCN(C)CCC[C@@]1(O)c2ccccc2OCC[C@@H]1c1ccccc1
InChIInChI=1S/C21H27NO2/c1-22(2)15-8-14-21(23)18(17-9-4-3-5-10-17)13-16-24-20-12-7-6-11-19(20)21/h3-7,9-12,18,23H,8,13-16H2,1-2H3/t18-,21+/m1/s1
InChIKeyPFFOVYPNWIMZQE-NQIIRXRSSA-N
XLogP3.78
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol?
The IUPAC name of (4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol (CID 58157105) is (4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol.
What is the SMILES notation for (4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol?
The canonical SMILES for (4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol is CN(C)CCC[C@@]1(O)c2ccccc2OCC[C@@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol?
The InChIKey is PFFOVYPNWIMZQE-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H27NO2/c1-22(2)15-8-14-21(23)18(17-9-4-3-5-10-17)13-16-24-20-12-7-6-11-19(20)21/h3-7,9-12,18,23H,8,13-16H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of (4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol?
(4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol has a molecular weight of 325.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol is sourced from PubChem (CID 58157105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).