(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

C13H16FNO2S — CID 107028932

IUPAC(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(F)c(S)c2)CCCO1
InChIInChI=1S/C13H16FNO2S/c1-9-8-15(5-2-6-17-9)13(16)10-3-4-11(14)12(18)7-10/h3-4,7,9,18H,2,5-6,8H2,1H3
InChIKeySJPPRFUNLZHIIO-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.37
Rot. Bonds1

About (4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 107028932) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is (4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID107028932
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(F)c(S)c2)CCCO1
InChIInChI=1S/C13H16FNO2S/c1-9-8-15(5-2-6-17-9)13(16)10-3-4-11(14)12(18)7-10/h3-4,7,9,18H,2,5-6,8H2,1H3
InChIKeySJPPRFUNLZHIIO-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone
CID 107036472
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125
(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79459484
(4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62987389
(3-hydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973507
(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62972888
(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027839
4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid
CID 62966579
(4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62986686
(4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 107030669
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360
(4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 107031820

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 107028932) is (4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is CC1CN(C(=O)c2ccc(F)c(S)c2)CCCO1.
What is the InChIKey of (4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is SJPPRFUNLZHIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c1-9-8-15(5-2-6-17-9)13(16)10-3-4-11(14)12(18)7-10/h3-4,7,9,18H,2,5-6,8H2,1H3.
What are the key properties of (4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 269.34 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 107028932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).