(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol

C23H30N2O3 — CID 26353806

IUPAC(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
SMILESCN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1ccc3c(c1)CCO3)CCO2
InChIInChI=1S/C23H30N2O3/c1-23(26,16-24(2)3)20-5-7-22-19(13-20)15-25(9-11-28-22)14-17-4-6-21-18(12-17)8-10-27-21/h4-7,12-13,26H,8-11,14-16H2,1-3H3/t23-/m0/s1
InChIKeyYKGXYIPOPVGFQT-QHCPKHFHSA-N
MW382.50 g/mol
LogP2.79
Rot. Bonds5

About (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol

(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol (PubChem CID 26353806) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
PubChem CID26353806
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
SMILESCN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1ccc3c(c1)CCO3)CCO2
InChIInChI=1S/C23H30N2O3/c1-23(26,16-24(2)3)20-5-7-22-19(13-20)15-25(9-11-28-22)14-17-4-6-21-18(12-17)8-10-27-21/h4-7,12-13,26H,8-11,14-16H2,1-3H3/t23-/m0/s1
InChIKeyYKGXYIPOPVGFQT-QHCPKHFHSA-N
XLogP2.79
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol with MolForge

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Related Compounds

(2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
CID 42340175
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)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42341909
(2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42341466
(2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42361802
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
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-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 45166442
(1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 126465286
2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
CID 45187851
2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 126466975

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol?
The IUPAC name of (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) is (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol.
What is the SMILES notation for (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol?
The canonical SMILES for (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol is CN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1ccc3c(c1)CCO3)CCO2.
What is the InChIKey of (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol?
The InChIKey is YKGXYIPOPVGFQT-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-23(26,16-24(2)3)20-5-7-22-19(13-20)15-25(9-11-28-22)14-17-4-6-21-18(12-17)8-10-27-21/h4-7,12-13,26H,8-11,14-16H2,1-3H3/t23-/m0/s1.
What are the key properties of (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol?
(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol has a molecular weight of 382.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol is sourced from PubChem (CID 26353806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).