7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile

C21H24N4O2 — CID 656052

IUPAC7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
SMILESCc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1
InChIInChI=1S/C21H24N4O2/c1-15-5-6-16-13-17(14-22)20(23-18(16)12-15)24-7-3-8-25(10-9-24)21(26)19-4-2-11-27-19/h5-6,12-13,19H,2-4,7-11H2,1H3
InChIKeyBUENFWFYIGLQAD-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.63
Rot. Bonds2

About 7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile

7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile (PubChem CID 656052) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
PubChem CID656052
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
SMILESCc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1
InChIInChI=1S/C21H24N4O2/c1-15-5-6-16-13-17(14-22)20(23-18(16)12-15)24-7-3-8-25(10-9-24)21(26)19-4-2-11-27-19/h5-6,12-13,19H,2-4,7-11H2,1H3
InChIKeyBUENFWFYIGLQAD-UHFFFAOYSA-N
XLogP2.63
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile 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 7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile (CID 656052) is 7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile is Cc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1.
What is the InChIKey of 7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The InChIKey is BUENFWFYIGLQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15-5-6-16-13-17(14-22)20(23-18(16)12-15)24-7-3-8-25(10-9-24)21(26)19-4-2-11-27-19/h5-6,12-13,19H,2-4,7-11H2,1H3.
What are the key properties of 7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile has a molecular weight of 364.45 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 656052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).