3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione

C12H15N5O2 — CID 134458705

IUPAC3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
SMILESCCn1cc2c(cc1=O)N(C)C(=O)C(N=[N+]=[N-])CC2
InChIInChI=1S/C12H15N5O2/c1-3-17-7-8-4-5-9(14-15-13)12(19)16(2)10(8)6-11(17)18/h6-7,9H,3-5H2,1-2H3
InChIKeySRHGLVDDEATEPO-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.46
Rot. Bonds2

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

3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione (PubChem CID 134458705) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione.

Molecular Properties

Compound Name3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
PubChem CID134458705
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione
SMILESCCn1cc2c(cc1=O)N(C)C(=O)C(N=[N+]=[N-])CC2
InChIInChI=1S/C12H15N5O2/c1-3-17-7-8-4-5-9(14-15-13)12(19)16(2)10(8)6-11(17)18/h6-7,9H,3-5H2,1-2H3
InChIKeySRHGLVDDEATEPO-UHFFFAOYSA-N
XLogP1.46
TPSA91.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The IUPAC name of 3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione (CID 134458705) is 3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione.
What is the SMILES notation for 3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The canonical SMILES for 3-azido-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(N=[N+]=[N-])CC2.
What is the InChIKey of 3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
The InChIKey is SRHGLVDDEATEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-3-17-7-8-4-5-9(14-15-13)12(19)16(2)10(8)6-11(17)18/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione?
3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione has a molecular weight of 261.29 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-7-ethyl-1-methyl-4,5-dihydro-3H-pyrido[4,3-b]azepine-2,8-dione is sourced from PubChem (CID 134458705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).