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

C20H19F3N2O5S — CID 118742574

IUPAC7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc2c(nc1-c1ccsc1)CCN(C(=O)C1CC1)CC2
InChIInChI=1S/C18H18N2O3S.C2HF3O2/c21-17(11-1-2-11)20-6-3-12-9-14(18(22)23)16(13-5-8-24-10-13)19-15(12)4-7-20;3-2(4,5)1(6)7/h5,8-11H,1-4,6-7H2,(H,22,23);(H,6,7)
InChIKeyVXVCVWUUIFRUKH-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.48
Rot. Bonds3

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

7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118742574) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118742574
Molecular FormulaC20H19F3N2O5S
Molecular Weight456.44 g/mol
Exact Mass456.10
IUPAC Name7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc2c(nc1-c1ccsc1)CCN(C(=O)C1CC1)CC2
InChIInChI=1S/C18H18N2O3S.C2HF3O2/c21-17(11-1-2-11)20-6-3-12-9-14(18(22)23)16(13-5-8-24-10-13)19-15(12)4-7-20;3-2(4,5)1(6)7/h5,8-11H,1-4,6-7H2,(H,22,23);(H,6,7)
InChIKeyVXVCVWUUIFRUKH-UHFFFAOYSA-N
XLogP3.48
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118742574) is 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cc2c(nc1-c1ccsc1)CCN(C(=O)C1CC1)CC2.
What is the InChIKey of 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VXVCVWUUIFRUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S.C2HF3O2/c21-17(11-1-2-11)20-6-3-12-9-14(18(22)23)16(13-5-8-24-10-13)19-15(12)4-7-20;3-2(4,5)1(6)7/h5,8-11H,1-4,6-7H2,(H,22,23);(H,6,7).
What are the key properties of 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 456.44 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).