(11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine

C17H18FNS — CID 155174835

IUPAC(11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine
SMILESCC[C@]1(NC)c2ccccc2SCc2cccc(F)c21
InChIInChI=1S/C17H18FNS/c1-3-17(19-2)13-8-4-5-10-15(13)20-11-12-7-6-9-14(18)16(12)17/h4-10,19H,3,11H2,1-2H3/t17-/m0/s1
InChIKeyNSSXTKLBYZYQPW-KRWDZBQOSA-N
MW287.40 g/mol
LogP4.30
Rot. Bonds2

About (11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine

(11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine (PubChem CID 155174835) has the molecular formula C17H18FNS and a molecular weight of 287.40 g/mol. Its IUPAC name is (11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine.

Molecular Properties

Compound Name(11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine
PubChem CID155174835
Molecular FormulaC17H18FNS
Molecular Weight287.40 g/mol
Exact Mass287.11
IUPAC Name(11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine
SMILESCC[C@]1(NC)c2ccccc2SCc2cccc(F)c21
InChIInChI=1S/C17H18FNS/c1-3-17(19-2)13-8-4-5-10-15(13)20-11-12-7-6-9-14(18)16(12)17/h4-10,19H,3,11H2,1-2H3/t17-/m0/s1
InChIKeyNSSXTKLBYZYQPW-KRWDZBQOSA-N
XLogP4.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine?
The IUPAC name of (11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine (CID 155174835) is (11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine.
What is the SMILES notation for (11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine?
The canonical SMILES for (11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine is CC[C@]1(NC)c2ccccc2SCc2cccc(F)c21.
What is the InChIKey of (11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine?
The InChIKey is NSSXTKLBYZYQPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18FNS/c1-3-17(19-2)13-8-4-5-10-15(13)20-11-12-7-6-9-14(18)16(12)17/h4-10,19H,3,11H2,1-2H3/t17-/m0/s1.
What are the key properties of (11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine?
(11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine has a molecular weight of 287.40 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-ethyl-10-fluoro-N-methyl-6H-benzo[c][1]benzothiepin-11-amine is sourced from PubChem (CID 155174835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).