(5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C11H14FNS — CID 105376442

IUPAC(5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCc1ccc(F)c2c1CSCC[C@H]2N
InChIInChI=1S/C11H14FNS/c1-7-2-3-9(12)11-8(7)6-14-5-4-10(11)13/h2-3,10H,4-6,13H2,1H3/t10-/m1/s1
InChIKeyXVKARFGKTIUZEQ-SNVBAGLBSA-N
MW211.30 g/mol
LogP2.77
Rot. Bonds

About (5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

(5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 105376442) has the molecular formula C11H14FNS and a molecular weight of 211.30 g/mol. Its IUPAC name is (5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name(5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID105376442
Molecular FormulaC11H14FNS
Molecular Weight211.30 g/mol
Exact Mass211.08
IUPAC Name(5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCc1ccc(F)c2c1CSCC[C@H]2N
InChIInChI=1S/C11H14FNS/c1-7-2-3-9(12)11-8(7)6-14-5-4-10(11)13/h2-3,10H,4-6,13H2,1H3/t10-/m1/s1
InChIKeyXVKARFGKTIUZEQ-SNVBAGLBSA-N
XLogP2.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 105376439
(5R)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 103052092
(5S)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 103052090
9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888183
8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82886680
(4R)-5-fluoro-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 55275271
5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105376430
(5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889988
(5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 102990333
(5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 105376420
(4S)-8-fluoro-5-methyl-3,4-dihydro-2H-chromen-4-amine
CID 78961066
6-fluoro-9-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82887565

Frequently Asked Questions

What is the IUPAC name of (5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of (5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 105376442) is (5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for (5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for (5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is Cc1ccc(F)c2c1CSCC[C@H]2N.
What is the InChIKey of (5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is XVKARFGKTIUZEQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14FNS/c1-7-2-3-9(12)11-8(7)6-14-5-4-10(11)13/h2-3,10H,4-6,13H2,1H3/t10-/m1/s1.
What are the key properties of (5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
(5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 211.30 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 105376442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).