6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one

C22H23FN2O6S — CID 19259889

IUPAC6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(F)cc1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C22H23FN2O6S/c1-30-20-9-6-15(23)12-17(20)19(26)14-25-18-8-7-16(13-21(18)31-22(25)27)32(28,29)24-10-4-2-3-5-11-24/h6-9,12-13H,2-5,10-11,14H2,1H3
InChIKeyJINUIDCIFFRBSR-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.19
Rot. Bonds6

About 6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one

6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 19259889) has the molecular formula C22H23FN2O6S and a molecular weight of 462.50 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID19259889
Molecular FormulaC22H23FN2O6S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(F)cc1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C22H23FN2O6S/c1-30-20-9-6-15(23)12-17(20)19(26)14-25-18-8-7-16(13-21(18)31-22(25)27)32(28,29)24-10-4-2-3-5-11-24/h6-9,12-13H,2-5,10-11,14H2,1H3
InChIKeyJINUIDCIFFRBSR-UHFFFAOYSA-N
XLogP3.19
TPSA98.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745
N-(4-fluorophenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260094
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
N-(4-methoxyphenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260097
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide
CID 23603552
3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259756
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 27187138
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 20879533
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 41259785
methyl 2-[6-(4-methylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051867
3-(2-morpholin-4-yl-2-oxoethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259995

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one (CID 19259889) is 6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one is COc1ccc(F)cc1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is JINUIDCIFFRBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O6S/c1-30-20-9-6-15(23)12-17(20)19(26)14-25-18-8-7-16(13-21(18)31-22(25)27)32(28,29)24-10-4-2-3-5-11-24/h6-9,12-13H,2-5,10-11,14H2,1H3.
What are the key properties of 6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one?
6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 462.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 19259889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).