(3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione

C12H17N3O2 — CID 134459272

IUPAC(3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
SMILESCCn1cc2c(cc1=O)N(C)C(=O)[C@@H](N)CC2
InChIInChI=1S/C12H17N3O2/c1-3-15-7-8-4-5-9(13)12(17)14(2)10(8)6-11(15)16/h6-7,9H,3-5,13H2,1-2H3/t9-/m0/s1
InChIKeyROWKDMLEMBAIGS-VIFPVBQESA-N
MW235.29 g/mol
LogP0.10
Rot. Bonds1

About (3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione

(3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione (PubChem CID 134459272) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione.

Molecular Properties

Compound Name(3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
PubChem CID134459272
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
SMILESCCn1cc2c(cc1=O)N(C)C(=O)[C@@H](N)CC2
InChIInChI=1S/C12H17N3O2/c1-3-15-7-8-4-5-9(13)12(17)14(2)10(8)6-11(15)16/h6-7,9H,3-5,13H2,1-2H3/t9-/m0/s1
InChIKeyROWKDMLEMBAIGS-VIFPVBQESA-N
XLogP0.10
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The IUPAC name of (3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione (CID 134459272) is (3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione.
What is the SMILES notation for (3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The canonical SMILES for (3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione is CCn1cc2c(cc1=O)N(C)C(=O)[C@@H](N)CC2.
What is the InChIKey of (3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The InChIKey is ROWKDMLEMBAIGS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-15-7-8-4-5-9(13)12(17)14(2)10(8)6-11(15)16/h6-7,9H,3-5,13H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
(3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione has a molecular weight of 235.29 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione is sourced from PubChem (CID 134459272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).