(2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol

C22H29NO3 — CID 42162841

IUPAC(2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
SMILESCC(C)CN1CCOc2ccc([C@@](C)(O)COc3ccccc3)cc2C1
InChIInChI=1S/C22H29NO3/c1-17(2)14-23-11-12-25-21-10-9-19(13-18(21)15-23)22(3,24)16-26-20-7-5-4-6-8-20/h4-10,13,17,24H,11-12,14-16H2,1-3H3/t22-/m0/s1
InChIKeyAZIFVSPAFDQGEW-QFIPXVFZSA-N
MW355.48 g/mol
LogP3.82
Rot. Bonds6

About (2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol

(2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol (PubChem CID 42162841) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
PubChem CID42162841
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
SMILESCC(C)CN1CCOc2ccc([C@@](C)(O)COc3ccccc3)cc2C1
InChIInChI=1S/C22H29NO3/c1-17(2)14-23-11-12-25-21-10-9-19(13-18(21)15-23)22(3,24)16-26-20-7-5-4-6-8-20/h4-10,13,17,24H,11-12,14-16H2,1-3H3/t22-/m0/s1
InChIKeyAZIFVSPAFDQGEW-QFIPXVFZSA-N
XLogP3.82
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol with MolForge

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Related Compounds

1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 45193082
2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
CID 45187851
2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
CID 45167416
(2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
CID 42356011
1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 45166686
(2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42341909
1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol
CID 126464373
(2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42192849
(2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
CID 42340175
(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
CID 26353806
1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 45166452
1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 118756065

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
The IUPAC name of (2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol (CID 42162841) is (2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol.
What is the SMILES notation for (2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
The canonical SMILES for (2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol is CC(C)CN1CCOc2ccc([C@@](C)(O)COc3ccccc3)cc2C1.
What is the InChIKey of (2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
The InChIKey is AZIFVSPAFDQGEW-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29NO3/c1-17(2)14-23-11-12-25-21-10-9-19(13-18(21)15-23)22(3,24)16-26-20-7-5-4-6-8-20/h4-10,13,17,24H,11-12,14-16H2,1-3H3/t22-/m0/s1.
What are the key properties of (2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
(2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol has a molecular weight of 355.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol is sourced from PubChem (CID 42162841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).