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

C15H20N2O3 — CID 97389786

IUPAC2-methyl-7-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCc1nc2c(cc1C(=O)O)CCN([C@@H]1CCOC1)CC2
InChIInChI=1S/C15H20N2O3/c1-10-13(15(18)19)8-11-2-5-17(6-3-14(11)16-10)12-4-7-20-9-12/h8,12H,2-7,9H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyPBPKMEHVVQTREG-GFCCVEGCSA-N
MW276.34 g/mol
LogP1.28
Rot. Bonds2

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

2-methyl-7-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97389786) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-methyl-7-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-7-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97389786
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-methyl-7-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCc1nc2c(cc1C(=O)O)CCN([C@@H]1CCOC1)CC2
InChIInChI=1S/C15H20N2O3/c1-10-13(15(18)19)8-11-2-5-17(6-3-14(11)16-10)12-4-7-20-9-12/h8,12H,2-7,9H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyPBPKMEHVVQTREG-GFCCVEGCSA-N
XLogP1.28
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 2-methyl-7-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97389786) is 2-methyl-7-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-7-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 2-methyl-7-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is Cc1nc2c(cc1C(=O)O)CCN([C@@H]1CCOC1)CC2.
What is the InChIKey of 2-methyl-7-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is PBPKMEHVVQTREG-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-13(15(18)19)8-11-2-5-17(6-3-14(11)16-10)12-4-7-20-9-12/h8,12H,2-7,9H2,1H3,(H,18,19)/t12-/m1/s1.
What are the key properties of 2-methyl-7-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
2-methyl-7-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97389786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).