2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide

C18H24N4O3 — CID 135100516

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide
SMILESCc1[nH]cnc1CN(CCO)C(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C18H24N4O3/c1-14-16(20-13-19-14)11-22(6-8-23)18(24)12-21-7-9-25-17-5-3-2-4-15(17)10-21/h2-5,13,23H,6-12H2,1H3,(H,19,20)
InChIKeyQUODPZSWHNQIIR-UHFFFAOYSA-N
MW344.42 g/mol
LogP0.93
Rot. Bonds6

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide (PubChem CID 135100516) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide
PubChem CID135100516
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide
SMILESCc1[nH]cnc1CN(CCO)C(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C18H24N4O3/c1-14-16(20-13-19-14)11-22(6-8-23)18(24)12-21-7-9-25-17-5-3-2-4-15(17)10-21/h2-5,13,23H,6-12H2,1H3,(H,19,20)
InChIKeyQUODPZSWHNQIIR-UHFFFAOYSA-N
XLogP0.93
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide (CID 135100516) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide is Cc1[nH]cnc1CN(CCO)C(=O)CN1CCOc2ccccc2C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide?
The InChIKey is QUODPZSWHNQIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-14-16(20-13-19-14)11-22(6-8-23)18(24)12-21-7-9-25-17-5-3-2-4-15(17)10-21/h2-5,13,23H,6-12H2,1H3,(H,19,20).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide has a molecular weight of 344.42 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide is sourced from PubChem (CID 135100516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).