1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

C20H21N3O — CID 71112249

IUPAC1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESCc1cc(-c2ccccn2)cc2nc3n(c(=O)c12)CCC(C)CC3
InChIInChI=1S/C20H21N3O/c1-13-6-7-18-22-17-12-15(16-5-3-4-9-21-16)11-14(2)19(17)20(24)23(18)10-8-13/h3-5,9,11-13H,6-8,10H2,1-2H3
InChIKeyAHGMLNIPWQGVBO-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.74
Rot. Bonds1

About 1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (PubChem CID 71112249) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
PubChem CID71112249
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESCc1cc(-c2ccccn2)cc2nc3n(c(=O)c12)CCC(C)CC3
InChIInChI=1S/C20H21N3O/c1-13-6-7-18-22-17-12-15(16-5-3-4-9-21-16)11-14(2)19(17)20(24)23(18)10-8-13/h3-5,9,11-13H,6-8,10H2,1-2H3
InChIKeyAHGMLNIPWQGVBO-UHFFFAOYSA-N
XLogP3.74
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The IUPAC name of 1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (CID 71112249) is 1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The canonical SMILES for 1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is Cc1cc(-c2ccccn2)cc2nc3n(c(=O)c12)CCC(C)CC3.
What is the InChIKey of 1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The InChIKey is AHGMLNIPWQGVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-13-6-7-18-22-17-12-15(16-5-3-4-9-21-16)11-14(2)19(17)20(24)23(18)10-8-13/h3-5,9,11-13H,6-8,10H2,1-2H3.
What are the key properties of 1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one has a molecular weight of 319.41 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 71112249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).