(3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

C19H19F2NS — CID 826543

IUPAC(3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1/c2cc(F)ccc2CSc2ccc(F)cc21
InChIInChI=1S/C19H19F2NS/c1-22(2)9-3-4-16-17-10-14(20)6-5-13(17)12-23-19-8-7-15(21)11-18(16)19/h4-8,10-11H,3,9,12H2,1-2H3/b16-4-
InChIKeyUKUVYHBUSBKUMK-XRVIQIRUSA-N
MW331.43 g/mol
LogP4.95
Rot. Bonds3

About (3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

(3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 826543) has the molecular formula C19H19F2NS and a molecular weight of 331.43 g/mol. Its IUPAC name is (3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID826543
Molecular FormulaC19H19F2NS
Molecular Weight331.43 g/mol
Exact Mass331.12
IUPAC Name(3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1/c2cc(F)ccc2CSc2ccc(F)cc21
InChIInChI=1S/C19H19F2NS/c1-22(2)9-3-4-16-17-10-14(20)6-5-13(17)12-23-19-8-7-15(21)11-18(16)19/h4-8,10-11H,3,9,12H2,1-2H3/b16-4-
InChIKeyUKUVYHBUSBKUMK-XRVIQIRUSA-N
XLogP4.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine (CID 826543) is (3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine is CN(C)CC/C=C1/c2cc(F)ccc2CSc2ccc(F)cc21.
What is the InChIKey of (3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is UKUVYHBUSBKUMK-XRVIQIRUSA-N. The full InChI is InChI=1S/C19H19F2NS/c1-22(2)9-3-4-16-17-10-14(20)6-5-13(17)12-23-19-8-7-15(21)11-18(16)19/h4-8,10-11H,3,9,12H2,1-2H3/b16-4-.
What are the key properties of (3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
(3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 331.43 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 826543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).