(3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one

C26H23F2NO4S — CID 162405363

IUPAC(3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one
SMILESCc1ccc(S(=O)(=O)N2C/C=C(/c3ccccc3F)COC(=O)C(C)(F)c3ccccc32)cc1
InChIInChI=1S/C26H23F2NO4S/c1-18-11-13-20(14-12-18)34(31,32)29-16-15-19(21-7-3-5-9-23(21)27)17-33-25(30)26(2,28)22-8-4-6-10-24(22)29/h3-15H,16-17H2,1-2H3/b19-15+
InChIKeyNSBVJQIWVXPLLE-XDJHFCHBSA-N
MW483.54 g/mol
LogP5.15
Rot. Bonds3

About (3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one

(3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one (PubChem CID 162405363) has the molecular formula C26H23F2NO4S and a molecular weight of 483.54 g/mol. Its IUPAC name is (3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one.

Molecular Properties

Compound Name(3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one
PubChem CID162405363
Molecular FormulaC26H23F2NO4S
Molecular Weight483.54 g/mol
Exact Mass483.13
IUPAC Name(3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one
SMILESCc1ccc(S(=O)(=O)N2C/C=C(/c3ccccc3F)COC(=O)C(C)(F)c3ccccc32)cc1
InChIInChI=1S/C26H23F2NO4S/c1-18-11-13-20(14-12-18)34(31,32)29-16-15-19(21-7-3-5-9-23(21)27)17-33-25(30)26(2,28)22-8-4-6-10-24(22)29/h3-15H,16-17H2,1-2H3/b19-15+
InChIKeyNSBVJQIWVXPLLE-XDJHFCHBSA-N
XLogP5.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one with MolForge

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Related Compounds

4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one
CID 102529621
3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole
CID 102407362
4-butyltellanyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 71664020
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
3-(2-fluorophenyl)-4-(4-methylphenyl)-2H-furan-5-one
CID 118721953
4,5-bis(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyridin-6-one
CID 155907206
(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
CID 132608825
3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine
CID 25136623
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one
CID 155907249
4-(2-ethenylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ol
CID 164665252

Frequently Asked Questions

What is the IUPAC name of (3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one?
The IUPAC name of (3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one (CID 162405363) is (3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one.
What is the SMILES notation for (3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one?
The canonical SMILES for (3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one is Cc1ccc(S(=O)(=O)N2C/C=C(/c3ccccc3F)COC(=O)C(C)(F)c3ccccc32)cc1.
What is the InChIKey of (3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one?
The InChIKey is NSBVJQIWVXPLLE-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H23F2NO4S/c1-18-11-13-20(14-12-18)34(31,32)29-16-15-19(21-7-3-5-9-23(21)27)17-33-25(30)26(2,28)22-8-4-6-10-24(22)29/h3-15H,16-17H2,1-2H3/b19-15+.
What are the key properties of (3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one?
(3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one has a molecular weight of 483.54 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one is sourced from PubChem (CID 162405363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).