7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine

C23H21F2NO4S — CID 50837708

IUPAC7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=S(=O)(c1cccc(F)c1)N1CCOc2ccc(COCc3ccccc3F)cc2C1
InChIInChI=1S/C23H21F2NO4S/c24-20-5-3-6-21(13-20)31(27,28)26-10-11-30-23-9-8-17(12-19(23)14-26)15-29-16-18-4-1-2-7-22(18)25/h1-9,12-13H,10-11,14-16H2
InChIKeyOTRAGVQKLPRQQN-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.26
Rot. Bonds6

About 7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine

7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 50837708) has the molecular formula C23H21F2NO4S and a molecular weight of 445.49 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID50837708
Molecular FormulaC23H21F2NO4S
Molecular Weight445.49 g/mol
Exact Mass445.12
IUPAC Name7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=S(=O)(c1cccc(F)c1)N1CCOc2ccc(COCc3ccccc3F)cc2C1
InChIInChI=1S/C23H21F2NO4S/c24-20-5-3-6-21(13-20)31(27,28)26-10-11-30-23-9-8-17(12-19(23)14-26)15-29-16-18-4-1-2-7-22(18)25/h1-9,12-13H,10-11,14-16H2
InChIKeyOTRAGVQKLPRQQN-UHFFFAOYSA-N
XLogP4.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837657
7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837654
4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837615
7-[(3-fluorophenyl)methoxymethyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 46394416
7-[(2-chlorophenyl)methoxymethyl]-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837893
4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837633
7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837816
4-benzylsulfonyl-7-[(4-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837842
7-[(2-chlorophenyl)methoxymethyl]-4-morpholin-4-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837678
4-(3-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843221
1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone
CID 46394400
5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile
CID 123892430

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 50837708) is 7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is O=S(=O)(c1cccc(F)c1)N1CCOc2ccc(COCc3ccccc3F)cc2C1.
What is the InChIKey of 7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is OTRAGVQKLPRQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO4S/c24-20-5-3-6-21(13-20)31(27,28)26-10-11-30-23-9-8-17(12-19(23)14-26)15-29-16-18-4-1-2-7-22(18)25/h1-9,12-13H,10-11,14-16H2.
What are the key properties of 7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 445.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 50837708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).