8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

C13H18FNO2S — CID 102972259

IUPAC8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESCCCNC1CCCS(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C13H18FNO2S/c1-2-7-15-12-4-3-8-18(16,17)13-9-10(14)5-6-11(12)13/h5-6,9,12,15H,2-4,7-8H2,1H3
InChIKeyYWXXLWYVTROJRZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.43
Rot. Bonds3

About 8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (PubChem CID 102972259) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.

Molecular Properties

Compound Name8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
PubChem CID102972259
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESCCCNC1CCCS(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C13H18FNO2S/c1-2-7-15-12-4-3-8-18(16,17)13-9-10(14)5-6-11(12)13/h5-6,9,12,15H,2-4,7-8H2,1H3
InChIKeyYWXXLWYVTROJRZ-UHFFFAOYSA-N
XLogP2.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43539215
1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43538900
7-fluoro-4-(2-methylpentan-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 137434693
6-fluoro-1,1-dioxo-N-(3-propoxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 82941544
6-fluoro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43539052
5,6-difluoro-1,1-dioxo-N-propyl-2,3-dihydro-1-benzothiophen-3-amine
CID 43539550
4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 118329340
6-methoxy-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43539369
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
CID 43382134
6-fluoro-1,1-dioxo-N-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 104759339
4-fluoro-N-propylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine
CID 165459054
7-fluoro-3-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 114834283

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The IUPAC name of 8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (CID 102972259) is 8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.
What is the SMILES notation for 8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The canonical SMILES for 8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is CCCNC1CCCS(=O)(=O)c2cc(F)ccc21.
What is the InChIKey of 8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The InChIKey is YWXXLWYVTROJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-2-7-15-12-4-3-8-18(16,17)13-9-10(14)5-6-11(12)13/h5-6,9,12,15H,2-4,7-8H2,1H3.
What are the key properties of 8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine has a molecular weight of 271.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is sourced from PubChem (CID 102972259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).