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

C22H20FN3O2 — CID 59605050

IUPAC[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)cc1F
InChIInChI=1S/C22H20FN3O2/c1-14-2-3-16(11-19(14)23)22(27)26-8-9-28-20-6-4-15(10-18(20)13-26)17-5-7-21(24)25-12-17/h2-7,10-12H,8-9,13H2,1H3,(H2,24,25)
InChIKeySNKORQBBWXLSLE-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.81
Rot. Bonds2

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

[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 59605050) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID59605050
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)cc1F
InChIInChI=1S/C22H20FN3O2/c1-14-2-3-16(11-19(14)23)22(27)26-8-9-28-20-6-4-15(10-18(20)13-26)17-5-7-21(24)25-12-17/h2-7,10-12H,8-9,13H2,1H3,(H2,24,25)
InChIKeySNKORQBBWXLSLE-UHFFFAOYSA-N
XLogP3.81
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-4-methylphenyl)methanone (CID 59605050) is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)cc1F.
What is the InChIKey of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is SNKORQBBWXLSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-14-2-3-16(11-19(14)23)22(27)26-8-9-28-20-6-4-15(10-18(20)13-26)17-5-7-21(24)25-12-17/h2-7,10-12H,8-9,13H2,1H3,(H2,24,25).
What are the key properties of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-4-methylphenyl)methanone?
[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 377.42 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 59605050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).