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

C15H17FN2O2S — CID 79517608

IUPAC(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2sc3cccc(F)c3c2N)CCCO1
InChIInChI=1S/C15H17FN2O2S/c1-9-8-18(6-3-7-20-9)15(19)14-13(17)12-10(16)4-2-5-11(12)21-14/h2,4-5,9H,3,6-8,17H2,1H3
InChIKeyNEPUHIDBBDCWOZ-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.87
Rot. Bonds1

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

(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 79517608) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID79517608
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2sc3cccc(F)c3c2N)CCCO1
InChIInChI=1S/C15H17FN2O2S/c1-9-8-18(6-3-7-20-9)15(19)14-13(17)12-10(16)4-2-5-11(12)21-14/h2,4-5,9H,3,6-8,17H2,1H3
InChIKeyNEPUHIDBBDCWOZ-UHFFFAOYSA-N
XLogP2.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone with MolForge

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Related Compounds

(3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79512175
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 79517188
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 79517625
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 79512169
(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62972888
(3-amino-4-fluoro-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 79515305
(3-fluoro-2-hydrazinylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968377
(4-fluoro-1-benzothiophen-2-yl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51456697
(4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62986686
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 35809689
azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 36675871
(2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 80712132

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 79517608) is (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone is CC1CN(C(=O)c2sc3cccc(F)c3c2N)CCCO1.
What is the InChIKey of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is NEPUHIDBBDCWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-9-8-18(6-3-7-20-9)15(19)14-13(17)12-10(16)4-2-5-11(12)21-14/h2,4-5,9H,3,6-8,17H2,1H3.
What are the key properties of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 308.38 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 79517608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).