7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine

C9H13N3 — CID 126687654

IUPAC7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine
SMILESCN1CCC2=C(CC=NC=N2)C1
InChIInChI=1S/C9H13N3/c1-12-5-3-9-8(6-12)2-4-10-7-11-9/h4,7H,2-3,5-6H2,1H3
InChIKeyIMFBFSSBLVRWSV-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.08
Rot. Bonds

About 7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine

7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine (PubChem CID 126687654) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine.

Molecular Properties

Compound Name7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine
PubChem CID126687654
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine
SMILESCN1CCC2=C(CC=NC=N2)C1
InChIInChI=1S/C9H13N3/c1-12-5-3-9-8(6-12)2-4-10-7-11-9/h4,7H,2-3,5-6H2,1H3
InChIKeyIMFBFSSBLVRWSV-UHFFFAOYSA-N
XLogP1.08
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine?
The IUPAC name of 7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine (CID 126687654) is 7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine.
What is the SMILES notation for 7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine?
The canonical SMILES for 7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine is CN1CCC2=C(CC=NC=N2)C1.
What is the InChIKey of 7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine?
The InChIKey is IMFBFSSBLVRWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-12-5-3-9-8(6-12)2-4-10-7-11-9/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine?
7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine has a molecular weight of 163.22 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5,6,8,9-tetrahydropyrido[4,3-d][1,3]diazepine is sourced from PubChem (CID 126687654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).