(1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane

C23H27NO2S — CID 70590844

IUPAC(1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc2c(c1)C(OC1C[C@H]3CC[C@@H](C1)N3C)c1ccccc1CS2
InChIInChI=1S/C23H27NO2S/c1-24-16-7-8-17(24)12-19(11-16)26-23-20-6-4-3-5-15(20)14-27-22-10-9-18(25-2)13-21(22)23/h3-6,9-10,13,16-17,19,23H,7-8,11-12,14H2,1-2H3/t16-,17+,19?,23?
InChIKeyVJPAVWHOHLYVLS-UIRKKDGMSA-N
MW381.54 g/mol
LogP5.03
Rot. Bonds3

About (1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane

(1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 70590844) has the molecular formula C23H27NO2S and a molecular weight of 381.54 g/mol. Its IUPAC name is (1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID70590844
Molecular FormulaC23H27NO2S
Molecular Weight381.54 g/mol
Exact Mass381.18
IUPAC Name(1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc2c(c1)C(OC1C[C@H]3CC[C@@H](C1)N3C)c1ccccc1CS2
InChIInChI=1S/C23H27NO2S/c1-24-16-7-8-17(24)12-19(11-16)26-23-20-6-4-3-5-15(20)14-27-22-10-9-18(25-2)13-21(22)23/h3-6,9-10,13,16-17,19,23H,7-8,11-12,14H2,1-2H3/t16-,17+,19?,23?
InChIKeyVJPAVWHOHLYVLS-UIRKKDGMSA-N
XLogP5.03
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane (CID 70590844) is (1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane is COc1ccc2c(c1)C(OC1C[C@H]3CC[C@@H](C1)N3C)c1ccccc1CS2.
What is the InChIKey of (1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is VJPAVWHOHLYVLS-UIRKKDGMSA-N. The full InChI is InChI=1S/C23H27NO2S/c1-24-16-7-8-17(24)12-19(11-16)26-23-20-6-4-3-5-15(20)14-27-22-10-9-18(25-2)13-21(22)23/h3-6,9-10,13,16-17,19,23H,7-8,11-12,14H2,1-2H3/t16-,17+,19?,23?.
What are the key properties of (1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 381.54 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 70590844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).