4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one

C22H24N4O2 — CID 18328123

IUPAC4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OC=CN1CCCCN1CCC=C(c2ncccn2)C1
InChIInChI=1S/C22H24N4O2/c27-22-19-8-1-2-9-20(19)28-16-15-26(22)14-4-3-12-25-13-5-7-18(17-25)21-23-10-6-11-24-21/h1-2,6-11,15-16H,3-5,12-14,17H2
InChIKeyYITXCBSJGUZMGT-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.35
Rot. Bonds6

About 4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one

4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 18328123) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
PubChem CID18328123
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OC=CN1CCCCN1CCC=C(c2ncccn2)C1
InChIInChI=1S/C22H24N4O2/c27-22-19-8-1-2-9-20(19)28-16-15-26(22)14-4-3-12-25-13-5-7-18(17-25)21-23-10-6-11-24-21/h1-2,6-11,15-16H,3-5,12-14,17H2
InChIKeyYITXCBSJGUZMGT-UHFFFAOYSA-N
XLogP3.35
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one (CID 18328123) is 4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one is O=C1c2ccccc2OC=CN1CCCCN1CCC=C(c2ncccn2)C1.
What is the InChIKey of 4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The InChIKey is YITXCBSJGUZMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c27-22-19-8-1-2-9-20(19)28-16-15-26(22)14-4-3-12-25-13-5-7-18(17-25)21-23-10-6-11-24-21/h1-2,6-11,15-16H,3-5,12-14,17H2.
What are the key properties of 4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 376.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 18328123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).