methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

C17H16FNO5S — CID 122437674

IUPACmethyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C17H16FNO5S/c1-23-17(20)12-2-3-13-11-19(8-9-24-16(13)10-12)25(21,22)15-6-4-14(18)5-7-15/h2-7,10H,8-9,11H2,1H3
InChIKeyFGQBBQUMZKPSEV-UHFFFAOYSA-N
MW365.38 g/mol
LogP2.20
Rot. Bonds3

About methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (PubChem CID 122437674) has the molecular formula C17H16FNO5S and a molecular weight of 365.38 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
PubChem CID122437674
Molecular FormulaC17H16FNO5S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Namemethyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C17H16FNO5S/c1-23-17(20)12-2-3-13-11-19(8-9-24-16(13)10-12)25(21,22)15-6-4-14(18)5-7-15/h2-7,10H,8-9,11H2,1H3
InChIKeyFGQBBQUMZKPSEV-UHFFFAOYSA-N
XLogP2.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 122438127
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
8-(4-fluorophenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899843
N-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843118
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 35407929
methyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122438130
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate
CID 126853476
methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate
CID 103597300
CID 170307924
CID 170307924
methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
CID 121187239
4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 158058605

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (CID 122437674) is methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is COC(=O)c1ccc2c(c1)OCCN(S(=O)(=O)c1ccc(F)cc1)C2.
What is the InChIKey of methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The InChIKey is FGQBBQUMZKPSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO5S/c1-23-17(20)12-2-3-13-11-19(8-9-24-16(13)10-12)25(21,22)15-6-4-14(18)5-7-15/h2-7,10H,8-9,11H2,1H3.
What are the key properties of methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate has a molecular weight of 365.38 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 122437674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).