1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea

C23H28N4O3 — CID 166398438

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea
SMILESCCC(CNC(=O)Nc1ccc2c(c1)C(=O)NCCO2)N1CCc2ccccc2C1
InChIInChI=1S/C23H28N4O3/c1-2-19(27-11-9-16-5-3-4-6-17(16)15-27)14-25-23(29)26-18-7-8-21-20(13-18)22(28)24-10-12-30-21/h3-8,13,19H,2,9-12,14-15H2,1H3,(H,24,28)(H2,25,26,29)
InChIKeyGZYBKSMPUWITLH-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.77
Rot. Bonds5

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea (PubChem CID 166398438) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea
PubChem CID166398438
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea
SMILESCCC(CNC(=O)Nc1ccc2c(c1)C(=O)NCCO2)N1CCc2ccccc2C1
InChIInChI=1S/C23H28N4O3/c1-2-19(27-11-9-16-5-3-4-6-17(16)15-27)14-25-23(29)26-18-7-8-21-20(13-18)22(28)24-10-12-30-21/h3-8,13,19H,2,9-12,14-15H2,1H3,(H,24,28)(H2,25,26,29)
InChIKeyGZYBKSMPUWITLH-UHFFFAOYSA-N
XLogP2.77
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea (CID 166398438) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea is CCC(CNC(=O)Nc1ccc2c(c1)C(=O)NCCO2)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea?
The InChIKey is GZYBKSMPUWITLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-2-19(27-11-9-16-5-3-4-6-17(16)15-27)14-25-23(29)26-18-7-8-21-20(13-18)22(28)24-10-12-30-21/h3-8,13,19H,2,9-12,14-15H2,1H3,(H,24,28)(H2,25,26,29).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea has a molecular weight of 408.50 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)urea is sourced from PubChem (CID 166398438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).