6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C12H16FNOS — CID 82888350

IUPAC6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCOc1ccc(F)c2c1CSC(C)CC2N
InChIInChI=1S/C12H16FNOS/c1-7-5-10(14)12-8(6-16-7)11(15-2)4-3-9(12)13/h3-4,7,10H,5-6,14H2,1-2H3
InChIKeyWIKKZOSBZSRTRO-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.86
Rot. Bonds1

About 6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82888350) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82888350
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCOc1ccc(F)c2c1CSC(C)CC2N
InChIInChI=1S/C12H16FNOS/c1-7-5-10(14)12-8(6-16-7)11(15-2)4-3-9(12)13/h3-4,7,10H,5-6,14H2,1-2H3
InChIKeyWIKKZOSBZSRTRO-UHFFFAOYSA-N
XLogP2.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82885595
6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82885990
6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
CID 82886195
9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82885989
(5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 104980235
5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one
CID 82888216
9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889134
(5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82890079
N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 113453993
(5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 105376420
6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889822
(5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82887754

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82888350) is 6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is COc1ccc(F)c2c1CSC(C)CC2N.
What is the InChIKey of 6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is WIKKZOSBZSRTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-7-5-10(14)12-8(6-16-7)11(15-2)4-3-9(12)13/h3-4,7,10H,5-6,14H2,1-2H3.
What are the key properties of 6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 241.33 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82888350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).