N-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine

C22H19N3O4 — CID 122417730

IUPACN-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC4CCOC4)c4c(c23)OCCO4)c1
InChIInChI=1S/C22H19N3O4/c1-2-14-4-3-5-15(10-14)25-22-19-17(23-13-24-22)11-18(29-16-6-7-26-12-16)20-21(19)28-9-8-27-20/h1,3-5,10-11,13,16H,6-9,12H2,(H,23,24,25)
InChIKeyZTFLPLUQKZDWQE-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.29
Rot. Bonds4

About N-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine

N-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine (PubChem CID 122417730) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
PubChem CID122417730
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC NameN-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC4CCOC4)c4c(c23)OCCO4)c1
InChIInChI=1S/C22H19N3O4/c1-2-14-4-3-5-15(10-14)25-22-19-17(23-13-24-22)11-18(29-16-6-7-26-12-16)20-21(19)28-9-8-27-20/h1,3-5,10-11,13,16H,6-9,12H2,(H,23,24,25)
InChIKeyZTFLPLUQKZDWQE-UHFFFAOYSA-N
XLogP3.29
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The IUPAC name of N-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine (CID 122417730) is N-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The canonical SMILES for N-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine is C#Cc1cccc(Nc2ncnc3cc(OC4CCOC4)c4c(c23)OCCO4)c1.
What is the InChIKey of N-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The InChIKey is ZTFLPLUQKZDWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-2-14-4-3-5-15(10-14)25-22-19-17(23-13-24-22)11-18(29-16-6-7-26-12-16)20-21(19)28-9-8-27-20/h1,3-5,10-11,13,16H,6-9,12H2,(H,23,24,25).
What are the key properties of N-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
N-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine has a molecular weight of 389.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-5-(oxolan-3-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine is sourced from PubChem (CID 122417730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).