(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid

C12H16N2O3 — CID 170312443

IUPAC(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid
SMILESCC[C@H]1Cc2ccc(=O)[nH]c2CN(C(=O)O)C1
InChIInChI=1S/C12H16N2O3/c1-2-8-5-9-3-4-11(15)13-10(9)7-14(6-8)12(16)17/h3-4,8H,2,5-7H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeySKMJLGYUHAYOED-QMMMGPOBSA-N
MW236.27 g/mol
LogP1.44
Rot. Bonds1

About (6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid

(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid (PubChem CID 170312443) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid
PubChem CID170312443
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid
SMILESCC[C@H]1Cc2ccc(=O)[nH]c2CN(C(=O)O)C1
InChIInChI=1S/C12H16N2O3/c1-2-8-5-9-3-4-11(15)13-10(9)7-14(6-8)12(16)17/h3-4,8H,2,5-7H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeySKMJLGYUHAYOED-QMMMGPOBSA-N
XLogP1.44
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid?
The IUPAC name of (6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid (CID 170312443) is (6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid.
What is the SMILES notation for (6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid?
The canonical SMILES for (6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid is CC[C@H]1Cc2ccc(=O)[nH]c2CN(C(=O)O)C1.
What is the InChIKey of (6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid?
The InChIKey is SKMJLGYUHAYOED-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-8-5-9-3-4-11(15)13-10(9)7-14(6-8)12(16)17/h3-4,8H,2,5-7H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid?
(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepine-8-carboxylic acid is sourced from PubChem (CID 170312443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).