3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

C19H20FNS — CID 123702989

IUPAC3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC=C1c2cc([18F])ccc2CSc2ccccc21
InChIInChI=1S/C19H20FNS/c1-21(2)11-5-7-16-17-6-3-4-8-19(17)22-13-14-9-10-15(20)12-18(14)16/h3-4,6-10,12H,5,11,13H2,1-2H3/i20-1
InChIKeyBJWIODCFNLUSQT-LRFGSCOBSA-N
MW312.44 g/mol
LogP4.81
Rot. Bonds3

About 3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 123702989) has the molecular formula C19H20FNS and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID123702989
Molecular FormulaC19H20FNS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC=C1c2cc([18F])ccc2CSc2ccccc21
InChIInChI=1S/C19H20FNS/c1-21(2)11-5-7-16-17-6-3-4-8-19(17)22-13-14-9-10-15(20)12-18(14)16/h3-4,6-10,12H,5,11,13H2,1-2H3/i20-1
InChIKeyBJWIODCFNLUSQT-LRFGSCOBSA-N
XLogP4.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 827307
11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile
CID 70470783
(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine
CID 25010657
(3Z)-3-(2-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 67781692
1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride
CID 15945011
3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride
CID 85037521
3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine
CID 5052964
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953
N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine
CID 172742944
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
CID 53351519
(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
CID 6444709

Frequently Asked Questions

What is the IUPAC name of 3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine (CID 123702989) is 3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine is CN(C)CCC=C1c2cc([18F])ccc2CSc2ccccc21.
What is the InChIKey of 3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is BJWIODCFNLUSQT-LRFGSCOBSA-N. The full InChI is InChI=1S/C19H20FNS/c1-21(2)11-5-7-16-17-6-3-4-8-19(17)22-13-14-9-10-15(20)12-18(14)16/h3-4,6-10,12H,5,11,13H2,1-2H3/i20-1.
What are the key properties of 3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 312.44 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 123702989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).