4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide

C29H28F4N2O5S — CID 59605192

IUPAC4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(C(=O)NC(C)C(F)(F)F)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C29H28F4N2O5S/c1-4-22-23(10-12-25(26(22)30)41(3,38)39)28(37)35-13-14-40-24-11-9-20(15-21(24)16-35)18-5-7-19(8-6-18)27(36)34-17(2)29(31,32)33/h5-12,15,17H,4,13-14,16H2,1-3H3,(H,34,36)
InChIKeyGYIVBDVPLTZOKB-UHFFFAOYSA-N
MW592.61 g/mol
LogP5.17
Rot. Bonds6

About 4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide

4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide (PubChem CID 59605192) has the molecular formula C29H28F4N2O5S and a molecular weight of 592.61 g/mol. Its IUPAC name is 4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide.

Molecular Properties

Compound Name4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide
PubChem CID59605192
Molecular FormulaC29H28F4N2O5S
Molecular Weight592.61 g/mol
Exact Mass592.17
IUPAC Name4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(C(=O)NC(C)C(F)(F)F)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C29H28F4N2O5S/c1-4-22-23(10-12-25(26(22)30)41(3,38)39)28(37)35-13-14-40-24-11-9-20(15-21(24)16-35)18-5-7-19(8-6-18)27(36)34-17(2)29(31,32)33/h5-12,15,17H,4,13-14,16H2,1-3H3,(H,34,36)
InChIKeyGYIVBDVPLTZOKB-UHFFFAOYSA-N
XLogP5.17
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.61
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide with MolForge

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Related Compounds

4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 59604900
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-methyl-3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 91370578
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-(7-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 59604841
1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea
CID 59604722
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604910
[7-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
CID 59604747
(2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide
CID 59604320
1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone
CID 59604800
[7-(2-ethoxy-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
CID 59604501
[7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone
CID 90795053
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrrolidin-2-ylmethylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604854
[7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
CID 59604990

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide?
The IUPAC name of 4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide (CID 59605192) is 4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide.
What is the SMILES notation for 4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide?
The canonical SMILES for 4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(C(=O)NC(C)C(F)(F)F)cc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of 4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide?
The InChIKey is GYIVBDVPLTZOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N2O5S/c1-4-22-23(10-12-25(26(22)30)41(3,38)39)28(37)35-13-14-40-24-11-9-20(15-21(24)16-35)18-5-7-19(8-6-18)27(36)34-17(2)29(31,32)33/h5-12,15,17H,4,13-14,16H2,1-3H3,(H,34,36).
What are the key properties of 4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide?
4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide has a molecular weight of 592.61 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide is sourced from PubChem (CID 59605192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).