(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid

C12H16N2O3 — CID 135122780

IUPAC(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid
SMILESCC[C@@H]1CN(C(=O)O)Cc2nc(C)ccc2O1
InChIInChI=1S/C12H16N2O3/c1-3-9-6-14(12(15)16)7-10-11(17-9)5-4-8(2)13-10/h4-5,9H,3,6-7H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyGMUZCDZYTGKZCZ-SECBINFHSA-N
MW236.27 g/mol
LogP2.04
Rot. Bonds1

About (2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid

(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid (PubChem CID 135122780) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid
PubChem CID135122780
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid
SMILESCC[C@@H]1CN(C(=O)O)Cc2nc(C)ccc2O1
InChIInChI=1S/C12H16N2O3/c1-3-9-6-14(12(15)16)7-10-11(17-9)5-4-8(2)13-10/h4-5,9H,3,6-7H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyGMUZCDZYTGKZCZ-SECBINFHSA-N
XLogP2.04
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid?
The IUPAC name of (2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid (CID 135122780) is (2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid.
What is the SMILES notation for (2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid?
The canonical SMILES for (2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid is CC[C@@H]1CN(C(=O)O)Cc2nc(C)ccc2O1.
What is the InChIKey of (2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid?
The InChIKey is GMUZCDZYTGKZCZ-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-9-6-14(12(15)16)7-10-11(17-9)5-4-8(2)13-10/h4-5,9H,3,6-7H2,1-2H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid?
(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylic acid is sourced from PubChem (CID 135122780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).