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

C18H20N4O3 — CID 118745681

IUPAC7-(oxolan-3-yl)-2-pyrimidin-5-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1-c1cncnc1)CCN(C1CCOC1)CC2
InChIInChI=1S/C18H20N4O3/c23-18(24)15-7-12-1-4-22(14-3-6-25-10-14)5-2-16(12)21-17(15)13-8-19-11-20-9-13/h7-9,11,14H,1-6,10H2,(H,23,24)
InChIKeyKDUIDZUKCKNTEM-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.43
Rot. Bonds3

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

7-(oxolan-3-yl)-2-pyrimidin-5-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 118745681) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 7-(oxolan-3-yl)-2-pyrimidin-5-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name7-(oxolan-3-yl)-2-pyrimidin-5-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID118745681
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name7-(oxolan-3-yl)-2-pyrimidin-5-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1-c1cncnc1)CCN(C1CCOC1)CC2
InChIInChI=1S/C18H20N4O3/c23-18(24)15-7-12-1-4-22(14-3-6-25-10-14)5-2-16(12)21-17(15)13-8-19-11-20-9-13/h7-9,11,14H,1-6,10H2,(H,23,24)
InChIKeyKDUIDZUKCKNTEM-UHFFFAOYSA-N
XLogP1.43
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(oxolan-3-yl)-2-pyrimidin-5-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 7-(oxolan-3-yl)-2-pyrimidin-5-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 118745681) is 7-(oxolan-3-yl)-2-pyrimidin-5-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 7-(oxolan-3-yl)-2-pyrimidin-5-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 7-(oxolan-3-yl)-2-pyrimidin-5-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is O=C(O)c1cc2c(nc1-c1cncnc1)CCN(C1CCOC1)CC2.
What is the InChIKey of 7-(oxolan-3-yl)-2-pyrimidin-5-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is KDUIDZUKCKNTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-18(24)15-7-12-1-4-22(14-3-6-25-10-14)5-2-16(12)21-17(15)13-8-19-11-20-9-13/h7-9,11,14H,1-6,10H2,(H,23,24).
What are the key properties of 7-(oxolan-3-yl)-2-pyrimidin-5-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
7-(oxolan-3-yl)-2-pyrimidin-5-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxolan-3-yl)-2-pyrimidin-5-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 118745681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).