7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)

C25H24F9N3O9 — CID 118747010

IUPAC7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cc2c(nc1-c1ccncc1)CCN(C1CCOC1)CC2
InChIInChI=1S/C19H21N3O3.3C2HF3O2/c23-19(24)16-11-14-3-8-22(15-5-10-25-12-15)9-4-17(14)21-18(16)13-1-6-20-7-2-13;3*3-2(4,5)1(6)7/h1-2,6-7,11,15H,3-5,8-10,12H2,(H,23,24);3*(H,6,7)
InChIKeyHSEMWWWKERFMFD-UHFFFAOYSA-N
MW681.46 g/mol
LogP3.93
Rot. Bonds3

About 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)

7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747010) has the molecular formula C25H24F9N3O9 and a molecular weight of 681.46 g/mol. Its IUPAC name is 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747010
Molecular FormulaC25H24F9N3O9
Molecular Weight681.46 g/mol
Exact Mass681.14
IUPAC Name7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cc2c(nc1-c1ccncc1)CCN(C1CCOC1)CC2
InChIInChI=1S/C19H21N3O3.3C2HF3O2/c23-19(24)16-11-14-3-8-22(15-5-10-25-12-15)9-4-17(14)21-18(16)13-1-6-20-7-2-13;3*3-2(4,5)1(6)7/h1-2,6-7,11,15H,3-5,8-10,12H2,(H,23,24);3*(H,6,7)
InChIKeyHSEMWWWKERFMFD-UHFFFAOYSA-N
XLogP3.93
TPSA187.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.46
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid) (CID 118747010) is 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cc2c(nc1-c1ccncc1)CCN(C1CCOC1)CC2.
What is the InChIKey of 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is HSEMWWWKERFMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3.3C2HF3O2/c23-19(24)16-11-14-3-8-22(15-5-10-25-12-15)9-4-17(14)21-18(16)13-1-6-20-7-2-13;3*3-2(4,5)1(6)7/h1-2,6-7,11,15H,3-5,8-10,12H2,(H,23,24);3*(H,6,7).
What are the key properties of 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?
7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 681.46 g/mol, XLogP of 3.93, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).