2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

C17H22N2O3 — CID 11645141

IUPAC2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESCCOc1cc(OCC)c2nc3n(c(=O)c2c1)CCCCC3
InChIInChI=1S/C17H22N2O3/c1-3-21-12-10-13-16(14(11-12)22-4-2)18-15-8-6-5-7-9-19(15)17(13)20/h10-11H,3-9H2,1-2H3
InChIKeyMCFSYEWJQOTORP-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.92
Rot. Bonds4

About 2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (PubChem CID 11645141) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
PubChem CID11645141
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESCCOc1cc(OCC)c2nc3n(c(=O)c2c1)CCCCC3
InChIInChI=1S/C17H22N2O3/c1-3-21-12-10-13-16(14(11-12)22-4-2)18-15-8-6-5-7-9-19(15)17(13)20/h10-11H,3-9H2,1-2H3
InChIKeyMCFSYEWJQOTORP-UHFFFAOYSA-N
XLogP2.92
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The IUPAC name of 2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (CID 11645141) is 2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The canonical SMILES for 2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is CCOc1cc(OCC)c2nc3n(c(=O)c2c1)CCCCC3.
What is the InChIKey of 2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The InChIKey is MCFSYEWJQOTORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-3-21-12-10-13-16(14(11-12)22-4-2)18-15-8-6-5-7-9-19(15)17(13)20/h10-11H,3-9H2,1-2H3.
What are the key properties of 2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one has a molecular weight of 302.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 11645141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).