(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C29H28FN3O4S — CID 46939932

IUPAC(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5cnc[nH]5)cc4)cc3C2)ccc(S(=O)(=O)CC)c1F
InChIInChI=1S/C29H28FN3O4S/c1-3-23-24(10-12-27(28(23)30)38(35,36)4-2)29(34)33-13-14-37-26-11-9-21(15-22(26)17-33)19-5-7-20(8-6-19)25-16-31-18-32-25/h5-12,15-16,18H,3-4,13-14,17H2,1-2H3,(H,31,32)
InChIKeyPZWQXPMYHIERAN-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.27
Rot. Bonds6

About (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 46939932) has the molecular formula C29H28FN3O4S and a molecular weight of 533.63 g/mol. Its IUPAC name is (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID46939932
Molecular FormulaC29H28FN3O4S
Molecular Weight533.63 g/mol
Exact Mass533.18
IUPAC Name(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5cnc[nH]5)cc4)cc3C2)ccc(S(=O)(=O)CC)c1F
InChIInChI=1S/C29H28FN3O4S/c1-3-23-24(10-12-27(28(23)30)38(35,36)4-2)29(34)33-13-14-37-26-11-9-21(15-22(26)17-33)19-5-7-20(8-6-19)25-16-31-18-32-25/h5-12,15-16,18H,3-4,13-14,17H2,1-2H3,(H,31,32)
InChIKeyPZWQXPMYHIERAN-UHFFFAOYSA-N
XLogP5.27
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 46939932) is (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5cnc[nH]5)cc4)cc3C2)ccc(S(=O)(=O)CC)c1F.
What is the InChIKey of (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is PZWQXPMYHIERAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4S/c1-3-23-24(10-12-27(28(23)30)38(35,36)4-2)29(34)33-13-14-37-26-11-9-21(15-22(26)17-33)19-5-7-20(8-6-19)25-16-31-18-32-25/h5-12,15-16,18H,3-4,13-14,17H2,1-2H3,(H,31,32).
What are the key properties of (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 533.63 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[7-[4-(1H-imidazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 46939932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).