N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C14H20FNOS — CID 113453993

IUPACN-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1CC(C)SCc2c1ccc(OC)c2F
InChIInChI=1S/C14H20FNOS/c1-4-16-12-7-9(2)18-8-11-10(12)5-6-13(17-3)14(11)15/h5-6,9,12,16H,4,7-8H2,1-3H3
InChIKeyZRFOQRJCUWGWPZ-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.51
Rot. Bonds3

About N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 113453993) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound NameN-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID113453993
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC NameN-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1CC(C)SCc2c1ccc(OC)c2F
InChIInChI=1S/C14H20FNOS/c1-4-16-12-7-9(2)18-8-11-10(12)5-6-13(17-3)14(11)15/h5-6,9,12,16H,4,7-8H2,1-3H3
InChIKeyZRFOQRJCUWGWPZ-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 113453993) is N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CCNC1CC(C)SCc2c1ccc(OC)c2F.
What is the InChIKey of N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is ZRFOQRJCUWGWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS/c1-4-16-12-7-9(2)18-8-11-10(12)5-6-13(17-3)14(11)15/h5-6,9,12,16H,4,7-8H2,1-3H3.
What are the key properties of N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 269.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 113453993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).