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

C22H21N3O4S — CID 59604899

IUPAC[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)cc1
InChIInChI=1S/C22H21N3O4S/c1-30(27,28)19-6-2-15(3-7-19)22(26)25-10-11-29-20-8-4-16(12-18(20)14-25)17-5-9-21(23)24-13-17/h2-9,12-13H,10-11,14H2,1H3,(H2,23,24)
InChIKeySPXIECZWBOXZNH-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.77
Rot. Bonds3

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

[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 59604899) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID59604899
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)cc1
InChIInChI=1S/C22H21N3O4S/c1-30(27,28)19-6-2-15(3-7-19)22(26)25-10-11-29-20-8-4-16(12-18(20)14-25)17-5-9-21(23)24-13-17/h2-9,12-13H,10-11,14H2,1H3,(H2,23,24)
InChIKeySPXIECZWBOXZNH-UHFFFAOYSA-N
XLogP2.77
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone (CID 59604899) is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)cc1.
What is the InChIKey of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is SPXIECZWBOXZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-30(27,28)19-6-2-15(3-7-19)22(26)25-10-11-29-20-8-4-16(12-18(20)14-25)17-5-9-21(23)24-13-17/h2-9,12-13H,10-11,14H2,1H3,(H2,23,24).
What are the key properties of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone?
[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 423.49 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59604899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).