5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine

C12H13N3 — CID 22340381

IUPAC5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine
SMILESC1=CC2Nc3cccnc3CC2CC=N1
InChIInChI=1S/C12H13N3/c1-2-11-12(14-5-1)8-9-3-6-13-7-4-10(9)15-11/h1-2,4-7,9-10,15H,3,8H2
InChIKeyRUXIROLBSSSVKQ-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.02
Rot. Bonds

About 5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine

5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine (PubChem CID 22340381) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine.

Molecular Properties

Compound Name5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine
PubChem CID22340381
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine
SMILESC1=CC2Nc3cccnc3CC2CC=N1
InChIInChI=1S/C12H13N3/c1-2-11-12(14-5-1)8-9-3-6-13-7-4-10(9)15-11/h1-2,4-7,9-10,15H,3,8H2
InChIKeyRUXIROLBSSSVKQ-UHFFFAOYSA-N
XLogP2.02
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine?
The IUPAC name of 5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine (CID 22340381) is 5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine.
What is the SMILES notation for 5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine?
The canonical SMILES for 5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine is C1=CC2Nc3cccnc3CC2CC=N1.
What is the InChIKey of 5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine?
The InChIKey is RUXIROLBSSSVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-2-11-12(14-5-1)8-9-3-6-13-7-4-10(9)15-11/h1-2,4-7,9-10,15H,3,8H2.
What are the key properties of 5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine?
5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine has a molecular weight of 199.26 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,10,10a,11-tetrahydro-5H-azepino[4,5-b][1,5]naphthyridine is sourced from PubChem (CID 22340381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).