8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

C21H21N3 — CID 123712483

IUPAC8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESCC1CCC2=Nc3cc(C#Cc4ccccn4)ccc3CN2CC1
InChIInChI=1S/C21H21N3/c1-16-5-10-21-23-20-14-17(7-9-19-4-2-3-12-22-19)6-8-18(20)15-24(21)13-11-16/h2-4,6,8,12,14,16H,5,10-11,13,15H2,1H3
InChIKeyPLDBSLZJQHBGPN-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.15
Rot. Bonds

About 8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (PubChem CID 123712483) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.

Molecular Properties

Compound Name8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
PubChem CID123712483
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESCC1CCC2=Nc3cc(C#Cc4ccccn4)ccc3CN2CC1
InChIInChI=1S/C21H21N3/c1-16-5-10-21-23-20-14-17(7-9-19-4-2-3-12-22-19)6-8-18(20)15-24(21)13-11-16/h2-4,6,8,12,14,16H,5,10-11,13,15H2,1H3
InChIKeyPLDBSLZJQHBGPN-UHFFFAOYSA-N
XLogP4.15
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The IUPAC name of 8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (CID 123712483) is 8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.
What is the SMILES notation for 8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The canonical SMILES for 8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is CC1CCC2=Nc3cc(C#Cc4ccccn4)ccc3CN2CC1.
What is the InChIKey of 8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The InChIKey is PLDBSLZJQHBGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-16-5-10-21-23-20-14-17(7-9-19-4-2-3-12-22-19)6-8-18(20)15-24(21)13-11-16/h2-4,6,8,12,14,16H,5,10-11,13,15H2,1H3.
What are the key properties of 8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline has a molecular weight of 315.42 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is sourced from PubChem (CID 123712483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).