6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C23H25FN2O3S — CID 121146387

IUPAC6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCCCC(c4ccc(F)cc4)C3)cc3c2N1CC3
InChIInChI=1S/C23H25FN2O3S/c24-20-7-4-16(5-8-20)19-3-1-2-11-25(15-19)30(28,29)21-13-17-6-9-22(27)26-12-10-18(14-21)23(17)26/h4-5,7-8,13-14,19H,1-3,6,9-12,15H2
InChIKeyMJDGOTRWKCWKST-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.62
Rot. Bonds3

About 6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 121146387) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID121146387
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCCCC(c4ccc(F)cc4)C3)cc3c2N1CC3
InChIInChI=1S/C23H25FN2O3S/c24-20-7-4-16(5-8-20)19-3-1-2-11-25(15-19)30(28,29)21-13-17-6-9-22(27)26-12-10-18(14-21)23(17)26/h4-5,7-8,13-14,19H,1-3,6,9-12,15H2
InChIKeyMJDGOTRWKCWKST-UHFFFAOYSA-N
XLogP3.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane
CID 121146821
3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane
CID 90608901
ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate
CID 7526479
3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
CID 121146815
6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 7526437
6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 7526386
4-fluoro-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide
CID 7526330
3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane
CID 121146863
11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonyl fluoride
CID 154832130
6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 121151121
6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 129416823
3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane
CID 121146381

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 121146387) is 6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(S(=O)(=O)N3CCCCC(c4ccc(F)cc4)C3)cc3c2N1CC3.
What is the InChIKey of 6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is MJDGOTRWKCWKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c24-20-7-4-16(5-8-20)19-3-1-2-11-25(15-19)30(28,29)21-13-17-6-9-22(27)26-12-10-18(14-21)23(17)26/h4-5,7-8,13-14,19H,1-3,6,9-12,15H2.
What are the key properties of 6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 428.53 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 121146387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).