(1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride

C22H24ClNS — CID 21126683

IUPAC(1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1C/C(=C1\c3ccccc3CSc3ccccc31)C2.Cl
InChIInChI=1S/C22H23NS.ClH/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22;/h2-9,17-18H,10-14H2,1H3;1H/b22-16-;/t17-,18+;/m0./s1
InChIKeyLVASURLUIYTDHW-ZCTOARNVSA-N
MW369.96 g/mol
LogP5.77
Rot. Bonds

About (1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride

(1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 21126683) has the molecular formula C22H24ClNS and a molecular weight of 369.96 g/mol. Its IUPAC name is (1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID21126683
Molecular FormulaC22H24ClNS
Molecular Weight369.96 g/mol
Exact Mass369.13
IUPAC Name(1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1C/C(=C1\c3ccccc3CSc3ccccc31)C2.Cl
InChIInChI=1S/C22H23NS.ClH/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22;/h2-9,17-18H,10-14H2,1H3;1H/b22-16-;/t17-,18+;/m0./s1
InChIKeyLVASURLUIYTDHW-ZCTOARNVSA-N
XLogP5.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.96
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of (1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride (CID 21126683) is (1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for (1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for (1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride is CN1[C@@H]2CC[C@H]1C/C(=C1\c3ccccc3CSc3ccccc31)C2.Cl.
What is the InChIKey of (1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is LVASURLUIYTDHW-ZCTOARNVSA-N. The full InChI is InChI=1S/C22H23NS.ClH/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22;/h2-9,17-18H,10-14H2,1H3;1H/b22-16-;/t17-,18+;/m0./s1.
What are the key properties of (1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
(1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 369.96 g/mol, XLogP of 5.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 21126683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).