N-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine

C13H15F2NOS — CID 61287722

IUPACN-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESO=S1CCCC(NC2CC2)c2c(F)ccc(F)c21
InChIInChI=1S/C13H15F2NOS/c14-9-5-6-10(15)13-12(9)11(16-8-3-4-8)2-1-7-18(13)17/h5-6,8,11,16H,1-4,7H2
InChIKeyUCQVTRIIEUMKAH-UHFFFAOYSA-N
MW271.33 g/mol
LogP2.66
Rot. Bonds2

About N-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine

N-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (PubChem CID 61287722) has the molecular formula C13H15F2NOS and a molecular weight of 271.33 g/mol. Its IUPAC name is N-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.

Molecular Properties

Compound NameN-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
PubChem CID61287722
Molecular FormulaC13H15F2NOS
Molecular Weight271.33 g/mol
Exact Mass271.08
IUPAC NameN-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESO=S1CCCC(NC2CC2)c2c(F)ccc(F)c21
InChIInChI=1S/C13H15F2NOS/c14-9-5-6-10(15)13-12(9)11(16-8-3-4-8)2-1-7-18(13)17/h5-6,8,11,16H,1-4,7H2
InChIKeyUCQVTRIIEUMKAH-UHFFFAOYSA-N
XLogP2.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The IUPAC name of N-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (CID 61287722) is N-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.
What is the SMILES notation for N-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The canonical SMILES for N-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is O=S1CCCC(NC2CC2)c2c(F)ccc(F)c21.
What is the InChIKey of N-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The InChIKey is UCQVTRIIEUMKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NOS/c14-9-5-6-10(15)13-12(9)11(16-8-3-4-8)2-1-7-18(13)17/h5-6,8,11,16H,1-4,7H2.
What are the key properties of N-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
N-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine has a molecular weight of 271.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is sourced from PubChem (CID 61287722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).