7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

C20H19N3O3 — CID 97415860

IUPAC7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1-c1ccncc1)CCN(Cc1ccoc1)CC2
InChIInChI=1S/C20H19N3O3/c24-20(25)17-11-16-3-8-23(12-14-5-10-26-13-14)9-4-18(16)22-19(17)15-1-6-21-7-2-15/h1-2,5-7,10-11,13H,3-4,8-9,12H2,(H,24,25)
InChIKeyULIJZNMUELPWFP-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.04
Rot. Bonds4

About 7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97415860) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97415860
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1-c1ccncc1)CCN(Cc1ccoc1)CC2
InChIInChI=1S/C20H19N3O3/c24-20(25)17-11-16-3-8-23(12-14-5-10-26-13-14)9-4-18(16)22-19(17)15-1-6-21-7-2-15/h1-2,5-7,10-11,13H,3-4,8-9,12H2,(H,24,25)
InChIKeyULIJZNMUELPWFP-UHFFFAOYSA-N
XLogP3.04
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97415860) is 7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is O=C(O)c1cc2c(nc1-c1ccncc1)CCN(Cc1ccoc1)CC2.
What is the InChIKey of 7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is ULIJZNMUELPWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-20(25)17-11-16-3-8-23(12-14-5-10-26-13-14)9-4-18(16)22-19(17)15-1-6-21-7-2-15/h1-2,5-7,10-11,13H,3-4,8-9,12H2,(H,24,25).
What are the key properties of 7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-3-ylmethyl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97415860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).