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

C19H20FNS — CID 827307

IUPAC(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2cc(F)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/b16-7-
InChIKeyBJWIODCFNLUSQT-APSNUPSMSA-N
MW313.44 g/mol
LogP4.81
Rot. Bonds3

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

(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 827307) has the molecular formula C19H20FNS and a molecular weight of 313.44 g/mol. Its IUPAC name is (3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID827307
Molecular FormulaC19H20FNS
Molecular Weight313.44 g/mol
Exact Mass313.13
IUPAC Name(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2cc(F)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/b16-7-
InChIKeyBJWIODCFNLUSQT-APSNUPSMSA-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 ≤ 500313.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine (CID 827307) is (3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine is CN(C)CC/C=C1\c2cc(F)ccc2CSc2ccccc21.
What is the InChIKey of (3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is BJWIODCFNLUSQT-APSNUPSMSA-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/b16-7-.
What are the key properties of (3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 313.44 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 (3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 827307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).