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

C23H32N2O4 — CID 42192849

IUPAC(2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
SMILESCN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1ccc(OCCO)cc1)CCO2
InChIInChI=1S/C23H32N2O4/c1-23(27,17-24(2)3)20-6-9-22-19(14-20)16-25(10-12-29-22)15-18-4-7-21(8-5-18)28-13-11-26/h4-9,14,26-27H,10-13,15-17H2,1-3H3/t23-/m0/s1
InChIKeyJODSSMJMCJOOLT-QHCPKHFHSA-N
MW400.52 g/mol
LogP2.22
Rot. Bonds8

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

(2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (PubChem CID 42192849) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
PubChem CID42192849
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name(2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
SMILESCN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1ccc(OCCO)cc1)CCO2
InChIInChI=1S/C23H32N2O4/c1-23(27,17-24(2)3)20-6-9-22-19(14-20)16-25(10-12-29-22)15-18-4-7-21(8-5-18)28-13-11-26/h4-9,14,26-27H,10-13,15-17H2,1-3H3/t23-/m0/s1
InChIKeyJODSSMJMCJOOLT-QHCPKHFHSA-N
XLogP2.22
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The IUPAC name of (2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (CID 42192849) is (2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is CN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1ccc(OCCO)cc1)CCO2.
What is the InChIKey of (2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The InChIKey is JODSSMJMCJOOLT-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-23(27,17-24(2)3)20-6-9-22-19(14-20)16-25(10-12-29-22)15-18-4-7-21(8-5-18)28-13-11-26/h4-9,14,26-27H,10-13,15-17H2,1-3H3/t23-/m0/s1.
What are the key properties of (2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
(2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol has a molecular weight of 400.52 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is sourced from PubChem (CID 42192849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).