[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone

C21H23ClN2O3 — CID 45146956

IUPAC[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
SMILESO=C(C1Cc2ccccc2CN1Cc1cc(Cl)ccc1O)N1CCOCC1
InChIInChI=1S/C21H23ClN2O3/c22-18-5-6-20(25)17(11-18)14-24-13-16-4-2-1-3-15(16)12-19(24)21(26)23-7-9-27-10-8-23/h1-6,11,19,25H,7-10,12-14H2
InChIKeyGDSMCRLZZDZTSW-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.83
Rot. Bonds3

About [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone

[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone (PubChem CID 45146956) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
PubChem CID45146956
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
SMILESO=C(C1Cc2ccccc2CN1Cc1cc(Cl)ccc1O)N1CCOCC1
InChIInChI=1S/C21H23ClN2O3/c22-18-5-6-20(25)17(11-18)14-24-13-16-4-2-1-3-15(16)12-19(24)21(26)23-7-9-27-10-8-23/h1-6,11,19,25H,7-10,12-14H2
InChIKeyGDSMCRLZZDZTSW-UHFFFAOYSA-N
XLogP2.83
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone (CID 45146956) is [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone is O=C(C1Cc2ccccc2CN1Cc1cc(Cl)ccc1O)N1CCOCC1.
What is the InChIKey of [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is GDSMCRLZZDZTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-18-5-6-20(25)17(11-18)14-24-13-16-4-2-1-3-15(16)12-19(24)21(26)23-7-9-27-10-8-23/h1-6,11,19,25H,7-10,12-14H2.
What are the key properties of [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone?
[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 386.88 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 45146956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).