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

C13H14N2O3 — CID 11557820

IUPAC2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESO=c1c2cc(O)cc(O)c2nc2n1CCCCC2
InChIInChI=1S/C13H14N2O3/c16-8-6-9-12(10(17)7-8)14-11-4-2-1-3-5-15(11)13(9)18/h6-7,16-17H,1-5H2
InChIKeyIGELGEGNWCSLJF-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.53
Rot. Bonds

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

2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (PubChem CID 11557820) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
PubChem CID11557820
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESO=c1c2cc(O)cc(O)c2nc2n1CCCCC2
InChIInChI=1S/C13H14N2O3/c16-8-6-9-12(10(17)7-8)14-11-4-2-1-3-5-15(11)13(9)18/h6-7,16-17H,1-5H2
InChIKeyIGELGEGNWCSLJF-UHFFFAOYSA-N
XLogP1.53
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The IUPAC name of 2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (CID 11557820) is 2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The canonical SMILES for 2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is O=c1c2cc(O)cc(O)c2nc2n1CCCCC2.
What is the InChIKey of 2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The InChIKey is IGELGEGNWCSLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-8-6-9-12(10(17)7-8)14-11-4-2-1-3-5-15(11)13(9)18/h6-7,16-17H,1-5H2.
What are the key properties of 2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one has a molecular weight of 246.27 g/mol, XLogP of 1.53, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 11557820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).