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

C18H25N3O4 — CID 118745686

IUPAC2-morpholin-4-yl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1N1CCOCC1)CCN(C1CCOC1)CC2
InChIInChI=1S/C18H25N3O4/c22-18(23)15-11-13-1-4-20(14-3-8-25-12-14)5-2-16(13)19-17(15)21-6-9-24-10-7-21/h11,14H,1-10,12H2,(H,22,23)
InChIKeyWOTWYPTWEIDUMG-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.81
Rot. Bonds3

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

2-morpholin-4-yl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 118745686) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-morpholin-4-yl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name2-morpholin-4-yl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID118745686
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name2-morpholin-4-yl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1N1CCOCC1)CCN(C1CCOC1)CC2
InChIInChI=1S/C18H25N3O4/c22-18(23)15-11-13-1-4-20(14-3-8-25-12-14)5-2-16(13)19-17(15)21-6-9-24-10-7-21/h11,14H,1-10,12H2,(H,22,23)
InChIKeyWOTWYPTWEIDUMG-UHFFFAOYSA-N
XLogP0.81
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 2-morpholin-4-yl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 118745686) is 2-morpholin-4-yl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 2-morpholin-4-yl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 2-morpholin-4-yl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is O=C(O)c1cc2c(nc1N1CCOCC1)CCN(C1CCOC1)CC2.
What is the InChIKey of 2-morpholin-4-yl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is WOTWYPTWEIDUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c22-18(23)15-11-13-1-4-20(14-3-8-25-12-14)5-2-16(13)19-17(15)21-6-9-24-10-7-21/h11,14H,1-10,12H2,(H,22,23).
What are the key properties of 2-morpholin-4-yl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
2-morpholin-4-yl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 118745686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).