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

C22H21F6N3O7 — CID 155836572

IUPAC7-propanoyl-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(=O)N1CCc2cc(C(=O)O)c(-c3ccncc3)nc2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O3.2C2HF3O2/c1-2-16(22)21-9-5-13-11-14(18(23)24)17(20-15(13)6-10-21)12-3-7-19-8-4-12;2*3-2(4,5)1(6)7/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,23,24);2*(H,6,7)
InChIKeyYCKZGBFCZHZMCF-UHFFFAOYSA-N
MW553.41 g/mol
LogP3.45
Rot. Bonds3

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

7-propanoyl-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836572) has the molecular formula C22H21F6N3O7 and a molecular weight of 553.41 g/mol. Its IUPAC name is 7-propanoyl-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-propanoyl-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836572
Molecular FormulaC22H21F6N3O7
Molecular Weight553.41 g/mol
Exact Mass553.13
IUPAC Name7-propanoyl-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(=O)N1CCc2cc(C(=O)O)c(-c3ccncc3)nc2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O3.2C2HF3O2/c1-2-16(22)21-9-5-13-11-14(18(23)24)17(20-15(13)6-10-21)12-3-7-19-8-4-12;2*3-2(4,5)1(6)7/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,23,24);2*(H,6,7)
InChIKeyYCKZGBFCZHZMCF-UHFFFAOYSA-N
XLogP3.45
TPSA157.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.41
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-propanoyl-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-propanoyl-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 155836572) is 7-propanoyl-2-pyridin-4-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-propanoyl-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-propanoyl-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is CCC(=O)N1CCc2cc(C(=O)O)c(-c3ccncc3)nc2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-propanoyl-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YCKZGBFCZHZMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3.2C2HF3O2/c1-2-16(22)21-9-5-13-11-14(18(23)24)17(20-15(13)6-10-21)12-3-7-19-8-4-12;2*3-2(4,5)1(6)7/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,23,24);2*(H,6,7).
What are the key properties of 7-propanoyl-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
7-propanoyl-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.41 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propanoyl-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).