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

C13H16FNOS — CID 61289504

IUPACN-cyclopropyl-9-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESO=S1CCCC(NC2CC2)c2cccc(F)c21
InChIInChI=1S/C13H16FNOS/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
InChIKeyGMMVWHUCQPHKPO-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.52
Rot. Bonds2

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

N-cyclopropyl-9-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (PubChem CID 61289504) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is N-cyclopropyl-9-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.

Molecular Properties

Compound NameN-cyclopropyl-9-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
PubChem CID61289504
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC NameN-cyclopropyl-9-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESO=S1CCCC(NC2CC2)c2cccc(F)c21
InChIInChI=1S/C13H16FNOS/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
InChIKeyGMMVWHUCQPHKPO-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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Related Compounds

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7-Fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine hydrochloride
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5-Phenyl-1lambda6,4-thiazepane-1,1-dione hydrochloride
CID 146049948
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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-9-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The IUPAC name of N-cyclopropyl-9-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (CID 61289504) is N-cyclopropyl-9-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.
What is the SMILES notation for N-cyclopropyl-9-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The canonical SMILES for N-cyclopropyl-9-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is O=S1CCCC(NC2CC2)c2cccc(F)c21.
What is the InChIKey of N-cyclopropyl-9-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The InChIKey is GMMVWHUCQPHKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/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 N-cyclopropyl-9-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
N-cyclopropyl-9-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-9-fluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is sourced from PubChem (CID 61289504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).