(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone

C14H18FNO2S — CID 107300693

IUPAC(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(F)cc2O)CCS1
InChIInChI=1S/C14H18FNO2S/c1-14(2)5-6-16(7-8-19-14)13(18)11-4-3-10(15)9-12(11)17/h3-4,9,17H,5-8H2,1-2H3
InChIKeyVXDDUJGSMHLHGY-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.89
Rot. Bonds1

About (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone

(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone (PubChem CID 107300693) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone
PubChem CID107300693
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(F)cc2O)CCS1
InChIInChI=1S/C14H18FNO2S/c1-14(2)5-6-16(7-8-19-14)13(18)11-4-3-10(15)9-12(11)17/h3-4,9,17H,5-8H2,1-2H3
InChIKeyVXDDUJGSMHLHGY-UHFFFAOYSA-N
XLogP2.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone
CID 107300773
(5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300679
(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-5-methylphenyl)methanone
CID 107300708
azepan-1-yl-(4-fluoro-2-hydroxyphenyl)methanone
CID 113304514
(2,2-dimethylthiomorpholin-4-yl)-(4-fluoro-2-iodophenyl)methanone
CID 103739958
(2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107454910
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 107300756
(3,3-diethylpyrrolidin-1-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 103830121
(2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113252527
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 113346238
(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 107300789
(4-fluoro-2-hydroxyphenyl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114237427

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone?
The IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone (CID 107300693) is (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone.
What is the SMILES notation for (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone?
The canonical SMILES for (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone is CC1(C)CCN(C(=O)c2ccc(F)cc2O)CCS1.
What is the InChIKey of (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone?
The InChIKey is VXDDUJGSMHLHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c1-14(2)5-6-16(7-8-19-14)13(18)11-4-3-10(15)9-12(11)17/h3-4,9,17H,5-8H2,1-2H3.
What are the key properties of (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone?
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone has a molecular weight of 283.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone is sourced from PubChem (CID 107300693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).