4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C26H30N4O3 — CID 158888038

IUPAC4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCn1cc(Cc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CCO3)cn1
InChIInChI=1S/C26H30N4O3/c1-28-15-20(14-27-28)12-19-6-7-25-24(13-19)26(32)30(10-11-33-25)18-23(31)17-29-9-8-21-4-2-3-5-22(21)16-29/h2-7,13-15,23,31H,8-12,16-18H2,1H3/t23-/m1/s1
InChIKeyJDWMAHBHOMJDBH-HSZRJFAPSA-N
MW446.55 g/mol
LogP2.26
Rot. Bonds6

About 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 158888038) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID158888038
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCn1cc(Cc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CCO3)cn1
InChIInChI=1S/C26H30N4O3/c1-28-15-20(14-27-28)12-19-6-7-25-24(13-19)26(32)30(10-11-33-25)18-23(31)17-29-9-8-21-4-2-3-5-22(21)16-29/h2-7,13-15,23,31H,8-12,16-18H2,1H3/t23-/m1/s1
InChIKeyJDWMAHBHOMJDBH-HSZRJFAPSA-N
XLogP2.26
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 158888038) is 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cn1cc(Cc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CCO3)cn1.
What is the InChIKey of 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is JDWMAHBHOMJDBH-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-28-15-20(14-27-28)12-19-6-7-25-24(13-19)26(32)30(10-11-33-25)18-23(31)17-29-9-8-21-4-2-3-5-22(21)16-29/h2-7,13-15,23,31H,8-12,16-18H2,1H3/t23-/m1/s1.
What are the key properties of 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 446.55 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 158888038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).