N-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine

C13H16FNOS — CID 61287489

IUPACN-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESO=S1CCCC(NC2CC2)c2cc(F)ccc21
InChIInChI=1S/C13H16FNOS/c14-9-3-6-13-11(8-9)12(15-10-4-5-10)2-1-7-17(13)16/h3,6,8,10,12,15H,1-2,4-5,7H2
InChIKeyYGXLBOQYEZMCTO-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.52
Rot. Bonds2

About N-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine

N-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (PubChem CID 61287489) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is N-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.

Molecular Properties

Compound NameN-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
PubChem CID61287489
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC NameN-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESO=S1CCCC(NC2CC2)c2cc(F)ccc21
InChIInChI=1S/C13H16FNOS/c14-9-3-6-13-11(8-9)12(15-10-4-5-10)2-1-7-17(13)16/h3,6,8,10,12,15H,1-2,4-5,7H2
InChIKeyYGXLBOQYEZMCTO-UHFFFAOYSA-N
XLogP2.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The IUPAC name of N-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (CID 61287489) is N-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.
What is the SMILES notation for N-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The canonical SMILES for N-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is O=S1CCCC(NC2CC2)c2cc(F)ccc21.
What is the InChIKey of N-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The InChIKey is YGXLBOQYEZMCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c14-9-3-6-13-11(8-9)12(15-10-4-5-10)2-1-7-17(13)16/h3,6,8,10,12,15H,1-2,4-5,7H2.
What are the key properties of N-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
N-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine has a molecular weight of 253.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is sourced from PubChem (CID 61287489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).