1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol

C24H32N2O3 — CID 72898537

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
SMILESOC(COc1ccccc1CN1CCCOCC1)CN1CCc2ccccc2C1
InChIInChI=1S/C24H32N2O3/c27-23(18-26-12-10-20-6-1-2-7-21(20)16-26)19-29-24-9-4-3-8-22(24)17-25-11-5-14-28-15-13-25/h1-4,6-9,23,27H,5,10-19H2
InChIKeyWGFDCDJVQORVMH-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.71
Rot. Bonds7

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol (PubChem CID 72898537) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
PubChem CID72898537
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
SMILESOC(COc1ccccc1CN1CCCOCC1)CN1CCc2ccccc2C1
InChIInChI=1S/C24H32N2O3/c27-23(18-26-12-10-20-6-1-2-7-21(20)16-26)19-29-24-9-4-3-8-22(24)17-25-11-5-14-28-15-13-25/h1-4,6-9,23,27H,5,10-19H2
InChIKeyWGFDCDJVQORVMH-UHFFFAOYSA-N
XLogP2.71
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol with MolForge

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Related Compounds

2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol
CID 45200143
(2S)-1-[2-[(cyclopropylmethylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 25298412
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
3-[2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]-1,3-oxazolidin-2-one
CID 45210908
1-[2-(azetidin-1-ylmethyl)-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72845119
1-(2,3-dihydro-1H-inden-4-yloxy)-3-morpholin-4-ylpropan-2-ol
CID 3051477
(2R)-1-[2-(piperidin-1-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280232
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
3-[4-[[2-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperazin-1-yl]propanamide
CID 29218545
(2R)-1-[2-(6-oxa-9-azaspiro[4.5]decan-9-ylmethyl)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 97274933
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 2331090

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol (CID 72898537) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol is OC(COc1ccccc1CN1CCCOCC1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol?
The InChIKey is WGFDCDJVQORVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c27-23(18-26-12-10-20-6-1-2-7-21(20)16-26)19-29-24-9-4-3-8-22(24)17-25-11-5-14-28-15-13-25/h1-4,6-9,23,27H,5,10-19H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol has a molecular weight of 396.53 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 72898537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).