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

C26H23F4NO5S — CID 59604910

IUPAC(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4cccc(OC(F)(F)F)c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C26H23F4NO5S/c1-3-20-21(8-10-23(24(20)27)37(2,33)34)25(32)31-11-12-35-22-9-7-17(13-18(22)15-31)16-5-4-6-19(14-16)36-26(28,29)30/h4-10,13-14H,3,11-12,15H2,1-2H3
InChIKeyQXVALXATHBGHPN-UHFFFAOYSA-N
MW537.53 g/mol
LogP5.39
Rot. Bonds5

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

(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604910) has the molecular formula C26H23F4NO5S and a molecular weight of 537.53 g/mol. Its IUPAC name is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59604910
Molecular FormulaC26H23F4NO5S
Molecular Weight537.53 g/mol
Exact Mass537.12
IUPAC Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4cccc(OC(F)(F)F)c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C26H23F4NO5S/c1-3-20-21(8-10-23(24(20)27)37(2,33)34)25(32)31-11-12-35-22-9-7-17(13-18(22)15-31)16-5-4-6-19(14-16)36-26(28,29)30/h4-10,13-14H,3,11-12,15H2,1-2H3
InChIKeyQXVALXATHBGHPN-UHFFFAOYSA-N
XLogP5.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59604910) is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCc1c(C(=O)N2CCOc3ccc(-c4cccc(OC(F)(F)F)c4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is QXVALXATHBGHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO5S/c1-3-20-21(8-10-23(24(20)27)37(2,33)34)25(32)31-11-12-35-22-9-7-17(13-18(22)15-31)16-5-4-6-19(14-16)36-26(28,29)30/h4-10,13-14H,3,11-12,15H2,1-2H3.
What are the key properties of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 537.53 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).