[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone

C20H20N4O2 — CID 59604550

IUPAC[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCOc2ccc(-c3ccc(N)nc3)cc2C1
InChIInChI=1S/C20H20N4O2/c1-23-8-2-3-17(23)20(25)24-9-10-26-18-6-4-14(11-16(18)13-24)15-5-7-19(21)22-12-15/h2-8,11-12H,9-10,13H2,1H3,(H2,21,22)
InChIKeyWWQWSDIOXLKPDQ-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.70
Rot. Bonds2

About [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone

[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 59604550) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID59604550
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCOc2ccc(-c3ccc(N)nc3)cc2C1
InChIInChI=1S/C20H20N4O2/c1-23-8-2-3-17(23)20(25)24-9-10-26-18-6-4-14(11-16(18)13-24)15-5-7-19(21)22-12-15/h2-8,11-12H,9-10,13H2,1H3,(H2,21,22)
InChIKeyWWQWSDIOXLKPDQ-UHFFFAOYSA-N
XLogP2.70
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone 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 [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone (CID 59604550) is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1CCOc2ccc(-c3ccc(N)nc3)cc2C1.
What is the InChIKey of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is WWQWSDIOXLKPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-23-8-2-3-17(23)20(25)24-9-10-26-18-6-4-14(11-16(18)13-24)15-5-7-19(21)22-12-15/h2-8,11-12H,9-10,13H2,1H3,(H2,21,22).
What are the key properties of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone?
[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 348.41 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 59604550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).