[7-(6-amino-3-pyridinyl)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone

C24H23F2N3O4S — CID 59604246

IUPAC[7-(6-amino-3-pyridinyl)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
SMILESCCc1c(C(=O)N2CCOc3c(F)cc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C24H23F2N3O4S/c1-3-17-18(5-6-20(22(17)26)34(2,31)32)24(30)29-8-9-33-23-16(13-29)10-15(11-19(23)25)14-4-7-21(27)28-12-14/h4-7,10-12H,3,8-9,13H2,1-2H3,(H2,27,28)
InChIKeyALJBGDBBSLFYQJ-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.61
Rot. Bonds4

About [7-(6-amino-3-pyridinyl)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone

[7-(6-amino-3-pyridinyl)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone (PubChem CID 59604246) has the molecular formula C24H23F2N3O4S and a molecular weight of 487.53 g/mol. Its IUPAC name is [7-(6-amino-3-pyridinyl)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[7-(6-amino-3-pyridinyl)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
PubChem CID59604246
Molecular FormulaC24H23F2N3O4S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name[7-(6-amino-3-pyridinyl)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
SMILESCCc1c(C(=O)N2CCOc3c(F)cc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C24H23F2N3O4S/c1-3-17-18(5-6-20(22(17)26)34(2,31)32)24(30)29-8-9-33-23-16(13-29)10-15(11-19(23)25)14-4-7-21(27)28-12-14/h4-7,10-12H,3,8-9,13H2,1-2H3,(H2,27,28)
InChIKeyALJBGDBBSLFYQJ-UHFFFAOYSA-N
XLogP3.61
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.61
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)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone?
The IUPAC name of [7-(6-amino-3-pyridinyl)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone (CID 59604246) is [7-(6-amino-3-pyridinyl)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [7-(6-amino-3-pyridinyl)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone?
The canonical SMILES for [7-(6-amino-3-pyridinyl)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone is CCc1c(C(=O)N2CCOc3c(F)cc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of [7-(6-amino-3-pyridinyl)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone?
The InChIKey is ALJBGDBBSLFYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4S/c1-3-17-18(5-6-20(22(17)26)34(2,31)32)24(30)29-8-9-33-23-16(13-29)10-15(11-19(23)25)14-4-7-21(27)28-12-14/h4-7,10-12H,3,8-9,13H2,1-2H3,(H2,27,28).
What are the key properties of [7-(6-amino-3-pyridinyl)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone?
[7-(6-amino-3-pyridinyl)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone has a molecular weight of 487.53 g/mol, XLogP of 3.61, 4 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)-9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59604246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).