7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

C19H27N3O3 — CID 97389803

IUPAC7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1N1CCCC1)CCN(C1CCOCC1)CC2
InChIInChI=1S/C19H27N3O3/c23-19(24)16-13-14-3-9-21(15-5-11-25-12-6-15)10-4-17(14)20-18(16)22-7-1-2-8-22/h13,15H,1-12H2,(H,23,24)
InChIKeyNVULVJSEIGVIPG-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.96
Rot. Bonds3

About 7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97389803) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97389803
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1N1CCCC1)CCN(C1CCOCC1)CC2
InChIInChI=1S/C19H27N3O3/c23-19(24)16-13-14-3-9-21(15-5-11-25-12-6-15)10-4-17(14)20-18(16)22-7-1-2-8-22/h13,15H,1-12H2,(H,23,24)
InChIKeyNVULVJSEIGVIPG-UHFFFAOYSA-N
XLogP1.96
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97389803) is 7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is O=C(O)c1cc2c(nc1N1CCCC1)CCN(C1CCOCC1)CC2.
What is the InChIKey of 7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is NVULVJSEIGVIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-19(24)16-13-14-3-9-21(15-5-11-25-12-6-15)10-4-17(14)20-18(16)22-7-1-2-8-22/h13,15H,1-12H2,(H,23,24).
What are the key properties of 7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-4-yl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97389803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).