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

C22H21N3O4 — CID 122417702

IUPACN-(3-ethynylphenyl)-5-(1-methoxypropan-2-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC(C)COC)c4c(c23)OCCO4)c1
InChIInChI=1S/C22H21N3O4/c1-4-15-6-5-7-16(10-15)25-22-19-17(23-13-24-22)11-18(29-14(2)12-26-3)20-21(19)28-9-8-27-20/h1,5-7,10-11,13-14H,8-9,12H2,2-3H3,(H,23,24,25)
InChIKeyAIVRNQLIHRYIBB-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.54
Rot. Bonds6

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

N-(3-ethynylphenyl)-5-(1-methoxypropan-2-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine (PubChem CID 122417702) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-5-(1-methoxypropan-2-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-5-(1-methoxypropan-2-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
PubChem CID122417702
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-(3-ethynylphenyl)-5-(1-methoxypropan-2-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC(C)COC)c4c(c23)OCCO4)c1
InChIInChI=1S/C22H21N3O4/c1-4-15-6-5-7-16(10-15)25-22-19-17(23-13-24-22)11-18(29-14(2)12-26-3)20-21(19)28-9-8-27-20/h1,5-7,10-11,13-14H,8-9,12H2,2-3H3,(H,23,24,25)
InChIKeyAIVRNQLIHRYIBB-UHFFFAOYSA-N
XLogP3.54
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.54
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-(1-methoxypropan-2-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The IUPAC name of N-(3-ethynylphenyl)-5-(1-methoxypropan-2-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine (CID 122417702) is N-(3-ethynylphenyl)-5-(1-methoxypropan-2-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-5-(1-methoxypropan-2-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The canonical SMILES for N-(3-ethynylphenyl)-5-(1-methoxypropan-2-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine is C#Cc1cccc(Nc2ncnc3cc(OC(C)COC)c4c(c23)OCCO4)c1.
What is the InChIKey of N-(3-ethynylphenyl)-5-(1-methoxypropan-2-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The InChIKey is AIVRNQLIHRYIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-4-15-6-5-7-16(10-15)25-22-19-17(23-13-24-22)11-18(29-14(2)12-26-3)20-21(19)28-9-8-27-20/h1,5-7,10-11,13-14H,8-9,12H2,2-3H3,(H,23,24,25).
What are the key properties of N-(3-ethynylphenyl)-5-(1-methoxypropan-2-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
N-(3-ethynylphenyl)-5-(1-methoxypropan-2-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine has a molecular weight of 391.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-5-(1-methoxypropan-2-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine is sourced from PubChem (CID 122417702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).