[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone

C24H26N4O2 — CID 91924345

IUPAC[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1
InChIInChI=1S/C24H26N4O2/c1-26-22(8-10-25-26)24(29)28-12-13-30-23-7-6-18(14-21(23)17-28)15-27-11-9-19-4-2-3-5-20(19)16-27/h2-8,10,14H,9,11-13,15-17H2,1H3
InChIKeyHPXRYPRUNMUWTM-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.01
Rot. Bonds3

About [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone

[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 91924345) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID91924345
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1
InChIInChI=1S/C24H26N4O2/c1-26-22(8-10-25-26)24(29)28-12-13-30-23-7-6-18(14-21(23)17-28)15-27-11-9-19-4-2-3-5-20(19)16-27/h2-8,10,14H,9,11-13,15-17H2,1H3
InChIKeyHPXRYPRUNMUWTM-UHFFFAOYSA-N
XLogP3.01
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone (CID 91924345) is [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1.
What is the InChIKey of [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is HPXRYPRUNMUWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-26-22(8-10-25-26)24(29)28-12-13-30-23-7-6-18(14-21(23)17-28)15-27-11-9-19-4-2-3-5-20(19)16-27/h2-8,10,14H,9,11-13,15-17H2,1H3.
What are the key properties of [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone?
[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 402.50 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 91924345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).