(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C29H32FN3O4S — CID 59604803

IUPAC(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(N5CCNCC5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C29H32FN3O4S/c1-3-24-25(9-11-27(28(24)30)38(2,35)36)29(34)33-16-17-37-26-10-6-21(18-22(26)19-33)20-4-7-23(8-5-20)32-14-12-31-13-15-32/h4-11,18,31H,3,12-17,19H2,1-2H3
InChIKeyLEANIEHFEAICTK-UHFFFAOYSA-N
MW537.66 g/mol
LogP3.90
Rot. Bonds5

About (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604803) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59604803
Molecular FormulaC29H32FN3O4S
Molecular Weight537.66 g/mol
Exact Mass537.21
IUPAC Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(N5CCNCC5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C29H32FN3O4S/c1-3-24-25(9-11-27(28(24)30)38(2,35)36)29(34)33-16-17-37-26-10-6-21(18-22(26)19-33)20-4-7-23(8-5-20)32-14-12-31-13-15-32/h4-11,18,31H,3,12-17,19H2,1-2H3
InChIKeyLEANIEHFEAICTK-UHFFFAOYSA-N
XLogP3.90
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59604803) is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(N5CCNCC5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is LEANIEHFEAICTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-3-24-25(9-11-27(28(24)30)38(2,35)36)29(34)33-16-17-37-26-10-6-21(18-22(26)19-33)20-4-7-23(8-5-20)32-14-12-31-13-15-32/h4-11,18,31H,3,12-17,19H2,1-2H3.
What are the key properties of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 537.66 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-(4-piperazin-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).