3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine

C25H20F3NOS — CID 2738105

IUPAC3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
SMILESCOc1ccc2c(c1)CCC1C2=Nc2ccccc2SC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F3NOS/c1-30-18-11-13-19-16(14-18)8-12-20-23(19)29-21-4-2-3-5-22(21)31-24(20)15-6-9-17(10-7-15)25(26,27)28/h2-7,9-11,13-14,20,24H,8,12H2,1H3
InChIKeyJDGSXMVNFYUHTA-UHFFFAOYSA-N
MW439.50 g/mol
LogP7.24
Rot. Bonds2

About 3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine

3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine (PubChem CID 2738105) has the molecular formula C25H20F3NOS and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine.

Molecular Properties

Compound Name3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
PubChem CID2738105
Molecular FormulaC25H20F3NOS
Molecular Weight439.50 g/mol
Exact Mass439.12
IUPAC Name3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
SMILESCOc1ccc2c(c1)CCC1C2=Nc2ccccc2SC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F3NOS/c1-30-18-11-13-19-16(14-18)8-12-20-23(19)29-21-4-2-3-5-22(21)31-24(20)15-6-9-17(10-7-15)25(26,27)28/h2-7,9-11,13-14,20,24H,8,12H2,1H3
InChIKeyJDGSXMVNFYUHTA-UHFFFAOYSA-N
XLogP7.24
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine?
The IUPAC name of 3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine (CID 2738105) is 3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine.
What is the SMILES notation for 3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine?
The canonical SMILES for 3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine is COc1ccc2c(c1)CCC1C2=Nc2ccccc2SC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine?
The InChIKey is JDGSXMVNFYUHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NOS/c1-30-18-11-13-19-16(14-18)8-12-20-23(19)29-21-4-2-3-5-22(21)31-24(20)15-6-9-17(10-7-15)25(26,27)28/h2-7,9-11,13-14,20,24H,8,12H2,1H3.
What are the key properties of 3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine?
3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine has a molecular weight of 439.50 g/mol, XLogP of 7.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 2738105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).