9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine

C13H16BrNOS — CID 61289512

IUPAC9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESO=S1CCCC(NC2CC2)c2cccc(Br)c21
InChIInChI=1S/C13H16BrNOS/c14-11-4-1-3-10-12(15-9-6-7-9)5-2-8-17(16)13(10)11/h1,3-4,9,12,15H,2,5-8H2
InChIKeyYNDFUFVMJTWEDL-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.14
Rot. Bonds2

About 9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine

9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (PubChem CID 61289512) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.

Molecular Properties

Compound Name9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
PubChem CID61289512
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESO=S1CCCC(NC2CC2)c2cccc(Br)c21
InChIInChI=1S/C13H16BrNOS/c14-11-4-1-3-10-12(15-9-6-7-9)5-2-8-17(16)13(10)11/h1,3-4,9,12,15H,2,5-8H2
InChIKeyYNDFUFVMJTWEDL-UHFFFAOYSA-N
XLogP3.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1lambda4-benzothiepin-5-amine
CID 61287489
N-cyclopropyl-9-fluoro-1-oxo-2,3,4,5-tetrahydro-1lambda4-benzothiepin-5-amine
CID 61289504
3-(3-Bromo-4-fluorophenyl)-1,4-thiazepane 1-oxide
CID 66217543
3-(3-Bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide
CID 66218035
3-(3-Bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide
CID 66224458
3-(3-Bromo-4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide
CID 66227073
3-(3-Bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1,1-dioxide
CID 66228107
3-(3-Bromo-4-fluorophenyl)-5-methyl-1,4-thiazepane 1-oxide
CID 66233081
3-(3-Bromo-4-fluorophenyl)-5-methyl-1,4-thiazepane 1,1-dioxide
CID 66233997
3-(5-Bromo-2-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide
CID 82972650
3-(5-Bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide
CID 82972936
3-(5-Bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1,1-dioxide
CID 82973031

Frequently Asked Questions

What is the IUPAC name of 9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The IUPAC name of 9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (CID 61289512) is 9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.
What is the SMILES notation for 9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The canonical SMILES for 9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is O=S1CCCC(NC2CC2)c2cccc(Br)c21.
What is the InChIKey of 9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The InChIKey is YNDFUFVMJTWEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c14-11-4-1-3-10-12(15-9-6-7-9)5-2-8-17(16)13(10)11/h1,3-4,9,12,15H,2,5-8H2.
What are the key properties of 9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine has a molecular weight of 314.25 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is sourced from PubChem (CID 61289512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).