1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea

C27H28FN3O5S — CID 59604722

IUPAC1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)NC)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C27H28FN3O5S/c1-4-21-22(10-12-24(25(21)28)37(3,34)35)26(32)31-13-14-36-23-11-7-18(15-19(23)16-31)17-5-8-20(9-6-17)30-27(33)29-2/h5-12,15H,4,13-14,16H2,1-3H3,(H2,29,30,33)
InChIKeyULBSDHAOTUDSOF-UHFFFAOYSA-N
MW525.60 g/mol
LogP4.24
Rot. Bonds5

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

1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea (PubChem CID 59604722) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea
PubChem CID59604722
Molecular FormulaC27H28FN3O5S
Molecular Weight525.60 g/mol
Exact Mass525.17
IUPAC Name1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)NC)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C27H28FN3O5S/c1-4-21-22(10-12-24(25(21)28)37(3,34)35)26(32)31-13-14-36-23-11-7-18(15-19(23)16-31)17-5-8-20(9-6-17)30-27(33)29-2/h5-12,15H,4,13-14,16H2,1-3H3,(H2,29,30,33)
InChIKeyULBSDHAOTUDSOF-UHFFFAOYSA-N
XLogP4.24
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-(7-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 59604841
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-methyl-3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 91370578
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
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
[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
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604910
(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
[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
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
(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 1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea (CID 59604722) is 1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)NC)cc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of 1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea?
The InChIKey is ULBSDHAOTUDSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c1-4-21-22(10-12-24(25(21)28)37(3,34)35)26(32)31-13-14-36-23-11-7-18(15-19(23)16-31)17-5-8-20(9-6-17)30-27(33)29-2/h5-12,15H,4,13-14,16H2,1-3H3,(H2,29,30,33).
What are the key properties of 1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea?
1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea has a molecular weight of 525.60 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea is sourced from PubChem (CID 59604722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).