7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C22H22F6N2O7S — CID 118745647

IUPAC7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cc2c(nc1-c1ccsc1)CCN(C1CCOC1)CC2
InChIInChI=1S/C18H20N2O3S.2C2HF3O2/c21-18(22)15-9-12-1-5-20(14-3-7-23-10-14)6-2-16(12)19-17(15)13-4-8-24-11-13;2*3-2(4,5)1(6)7/h4,8-9,11,14H,1-3,5-7,10H2,(H,21,22);2*(H,6,7)
InChIKeyFJPLMOYJAKLENG-UHFFFAOYSA-N
MW572.48 g/mol
LogP3.96
Rot. Bonds3

About 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745647) has the molecular formula C22H22F6N2O7S and a molecular weight of 572.48 g/mol. Its IUPAC name is 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745647
Molecular FormulaC22H22F6N2O7S
Molecular Weight572.48 g/mol
Exact Mass572.11
IUPAC Name7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cc2c(nc1-c1ccsc1)CCN(C1CCOC1)CC2
InChIInChI=1S/C18H20N2O3S.2C2HF3O2/c21-18(22)15-9-12-1-5-20(14-3-7-23-10-14)6-2-16(12)19-17(15)13-4-8-24-11-13;2*3-2(4,5)1(6)7/h4,8-9,11,14H,1-3,5-7,10H2,(H,21,22);2*(H,6,7)
InChIKeyFJPLMOYJAKLENG-UHFFFAOYSA-N
XLogP3.96
TPSA137.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.48
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 118745647) is 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cc2c(nc1-c1ccsc1)CCN(C1CCOC1)CC2.
What is the InChIKey of 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FJPLMOYJAKLENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S.2C2HF3O2/c21-18(22)15-9-12-1-5-20(14-3-7-23-10-14)6-2-16(12)19-17(15)13-4-8-24-11-13;2*3-2(4,5)1(6)7/h4,8-9,11,14H,1-3,5-7,10H2,(H,21,22);2*(H,6,7).
What are the key properties of 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.48 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).