(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone

C18H18FNO3S — CID 121191859

IUPAC(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C18H18FNO3S/c19-16-8-6-15(7-9-16)18(21)20-11-10-17(24(22,23)13-12-20)14-4-2-1-3-5-14/h1-9,17H,10-13H2
InChIKeyDGIAXGQRNOYBDX-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.83
Rot. Bonds2

About (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone

(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone (PubChem CID 121191859) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
PubChem CID121191859
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C18H18FNO3S/c19-16-8-6-15(7-9-16)18(21)20-11-10-17(24(22,23)13-12-20)14-4-2-1-3-5-14/h1-9,17H,10-13H2
InChIKeyDGIAXGQRNOYBDX-UHFFFAOYSA-N
XLogP2.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191882
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
CID 121191873
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone
CID 121192050
(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191843
4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 121191916
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349
(4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191850
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 121192039
(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192323
3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile
CID 129357071
[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 129357160
(5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 129357238

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone (CID 121191859) is (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone?
The InChIKey is DGIAXGQRNOYBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c19-16-8-6-15(7-9-16)18(21)20-11-10-17(24(22,23)13-12-20)14-4-2-1-3-5-14/h1-9,17H,10-13H2.
What are the key properties of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone?
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone has a molecular weight of 347.41 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 121191859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).