1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol

C23H30N2O5 — CID 172660959

IUPAC1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol
SMILESCOc1ccc(CN2CCCO2)cc1OCC(O)CN1CCOc2ccccc2C1
InChIInChI=1S/C23H30N2O5/c1-27-22-8-7-18(14-25-9-4-11-30-25)13-23(22)29-17-20(26)16-24-10-12-28-21-6-3-2-5-19(21)15-24/h2-3,5-8,13,20,26H,4,9-12,14-17H2,1H3
InChIKeyBWHZWGWMNPHZGU-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.47
Rot. Bonds8

About 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol

1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol (PubChem CID 172660959) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol
PubChem CID172660959
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol
SMILESCOc1ccc(CN2CCCO2)cc1OCC(O)CN1CCOc2ccccc2C1
InChIInChI=1S/C23H30N2O5/c1-27-22-8-7-18(14-25-9-4-11-30-25)13-23(22)29-17-20(26)16-24-10-12-28-21-6-3-2-5-19(21)15-24/h2-3,5-8,13,20,26H,4,9-12,14-17H2,1H3
InChIKeyBWHZWGWMNPHZGU-UHFFFAOYSA-N
XLogP2.47
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol with MolForge

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Related Compounds

1-[2-methoxy-4-(1,2-oxazolidin-2-ylmethyl)phenoxy]-3-(1,4-oxazepan-4-yl)propan-2-ol
CID 176504622
1-[2-methoxy-4-(1,2-oxazolidin-2-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 172659569
1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol
CID 172671781
(2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97274291
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline
CID 63189317
(2R)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97269962
4-[[3-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 97276412
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 55410091
(2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97284756
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
1-[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45240464
1-(diethylamino)-3-[2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72916690

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol (CID 172660959) is 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol is COc1ccc(CN2CCCO2)cc1OCC(O)CN1CCOc2ccccc2C1.
What is the InChIKey of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol?
The InChIKey is BWHZWGWMNPHZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-27-22-8-7-18(14-25-9-4-11-30-25)13-23(22)29-17-20(26)16-24-10-12-28-21-6-3-2-5-19(21)15-24/h2-3,5-8,13,20,26H,4,9-12,14-17H2,1H3.
What are the key properties of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol?
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol has a molecular weight of 414.50 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 172660959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).