11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol

C19H23NOS — CID 12917866

IUPAC11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol
SMILESCN(C)CCCC1(O)c2ccccc2CSc2ccccc21
InChIInChI=1S/C19H23NOS/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3
InChIKeyGIGQDDWBWCUOFZ-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.87
Rot. Bonds4

About 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol

11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol (PubChem CID 12917866) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol.

Molecular Properties

Compound Name11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol
PubChem CID12917866
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol
SMILESCN(C)CCCC1(O)c2ccccc2CSc2ccccc21
InChIInChI=1S/C19H23NOS/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3
InChIKeyGIGQDDWBWCUOFZ-UHFFFAOYSA-N
XLogP3.87
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol?
The IUPAC name of 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol (CID 12917866) is 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol.
What is the SMILES notation for 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol?
The canonical SMILES for 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol is CN(C)CCCC1(O)c2ccccc2CSc2ccccc21.
What is the InChIKey of 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol?
The InChIKey is GIGQDDWBWCUOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3.
What are the key properties of 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol?
11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol has a molecular weight of 313.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol is sourced from PubChem (CID 12917866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).