2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C25H24N2O3 — CID 69448868

IUPAC2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESO=C(CN1CCc2cccc(O)c2C1)N1c2ccccc2OCC1c1ccccc1
InChIInChI=1S/C25H24N2O3/c28-23-11-6-9-18-13-14-26(15-20(18)23)16-25(29)27-21-10-4-5-12-24(21)30-17-22(27)19-7-2-1-3-8-19/h1-12,22,28H,13-17H2
InChIKeyCXGNSRQBEPCVSO-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.92
Rot. Bonds3

About 2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 69448868) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID69448868
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESO=C(CN1CCc2cccc(O)c2C1)N1c2ccccc2OCC1c1ccccc1
InChIInChI=1S/C25H24N2O3/c28-23-11-6-9-18-13-14-26(15-20(18)23)16-25(29)27-21-10-4-5-12-24(21)30-17-22(27)19-7-2-1-3-8-19/h1-12,22,28H,13-17H2
InChIKeyCXGNSRQBEPCVSO-UHFFFAOYSA-N
XLogP3.92
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.92
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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Launch Full Analysis

Related Compounds

1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 9344982
2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 41183874
2-(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-phenoxazin-10-ylethanone
CID 69450509
2-[(2S)-2-methylpiperidin-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 98938846
2-(2-bromophenyl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 18272208
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9326427
N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide
CID 40927516
2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40754553
2-(4-methylpiperidin-1-ium-1-yl)-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9346732
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9348724
4-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzamide
CID 18775347
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40919493

Frequently Asked Questions

What is the IUPAC name of 2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 69448868) is 2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is O=C(CN1CCc2cccc(O)c2C1)N1c2ccccc2OCC1c1ccccc1.
What is the InChIKey of 2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is CXGNSRQBEPCVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c28-23-11-6-9-18-13-14-26(15-20(18)23)16-25(29)27-21-10-4-5-12-24(21)30-17-22(27)19-7-2-1-3-8-19/h1-12,22,28H,13-17H2.
What are the key properties of 2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 400.48 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 69448868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).