2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine

C8H11N3 — CID 91094637

IUPAC2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine
SMILESC1=CC2C=NCCNC2N=C1
InChIInChI=1S/C8H11N3/c1-2-7-6-9-4-5-11-8(7)10-3-1/h1-3,6-8,11H,4-5H2
InChIKeyXYBRQFYKTAJJEN-UHFFFAOYSA-N
MW149.20 g/mol
LogP0.24
Rot. Bonds

About 2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine

2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine (PubChem CID 91094637) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine
PubChem CID91094637
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine
SMILESC1=CC2C=NCCNC2N=C1
InChIInChI=1S/C8H11N3/c1-2-7-6-9-4-5-11-8(7)10-3-1/h1-3,6-8,11H,4-5H2
InChIKeyXYBRQFYKTAJJEN-UHFFFAOYSA-N
XLogP0.24
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 91593197
1,2,4a,8a-Tetrahydropyrido[2,3-d]pyrimidine
CID 21838631
1-(3-Methyl-2,3-dihydropyridin-2-yl)piperazine
CID 146890252
N'-(2,3-dihydropyridin-2-yl)-N'-methylethane-1,2-diamine
CID 166813243

Frequently Asked Questions

What is the IUPAC name of 2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine (CID 91094637) is 2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine is C1=CC2C=NCCNC2N=C1.
What is the InChIKey of 2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is XYBRQFYKTAJJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-2-7-6-9-4-5-11-8(7)10-3-1/h1-3,6-8,11H,4-5H2.
What are the key properties of 2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine?
2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 149.20 g/mol, XLogP of 0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5a,9a-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 91094637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).