6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one

C22H17FN4O2 — CID 155033045

IUPAC6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one
SMILESO=C1Nc2cc3[nH]nc(-c4ccnc(F)c4)c3cc2CC(Cc2ccccc2)O1
InChIInChI=1S/C22H17FN4O2/c23-20-11-14(6-7-24-20)21-17-10-15-9-16(8-13-4-2-1-3-5-13)29-22(28)25-18(15)12-19(17)26-27-21/h1-7,10-12,16H,8-9H2,(H,25,28)(H,26,27)
InChIKeyUSIBXFWJKVLIOP-UHFFFAOYSA-N
MW388.40 g/mol
LogP4.48
Rot. Bonds3

About 6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one

6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one (PubChem CID 155033045) has the molecular formula C22H17FN4O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is 6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one.

Molecular Properties

Compound Name6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one
PubChem CID155033045
Molecular FormulaC22H17FN4O2
Molecular Weight388.40 g/mol
Exact Mass388.13
IUPAC Name6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one
SMILESO=C1Nc2cc3[nH]nc(-c4ccnc(F)c4)c3cc2CC(Cc2ccccc2)O1
InChIInChI=1S/C22H17FN4O2/c23-20-11-14(6-7-24-20)21-17-10-15-9-16(8-13-4-2-1-3-5-13)29-22(28)25-18(15)12-19(17)26-27-21/h1-7,10-12,16H,8-9H2,(H,25,28)(H,26,27)
InChIKeyUSIBXFWJKVLIOP-UHFFFAOYSA-N
XLogP4.48
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one?
The IUPAC name of 6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one (CID 155033045) is 6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one.
What is the SMILES notation for 6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one?
The canonical SMILES for 6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one is O=C1Nc2cc3[nH]nc(-c4ccnc(F)c4)c3cc2CC(Cc2ccccc2)O1.
What is the InChIKey of 6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one?
The InChIKey is USIBXFWJKVLIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2/c23-20-11-14(6-7-24-20)21-17-10-15-9-16(8-13-4-2-1-3-5-13)29-22(28)25-18(15)12-19(17)26-27-21/h1-7,10-12,16H,8-9H2,(H,25,28)(H,26,27).
What are the key properties of 6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one?
6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one has a molecular weight of 388.40 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one is sourced from PubChem (CID 155033045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).