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

C23H21N3O4 — CID 122417770

IUPACN-(3-ethynylphenyl)-5-(oxolan-2-ylmethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCC4CCCO4)c4c(c23)OCCO4)c1
InChIInChI=1S/C23H21N3O4/c1-2-15-5-3-6-16(11-15)26-23-20-18(24-14-25-23)12-19(21-22(20)29-10-9-28-21)30-13-17-7-4-8-27-17/h1,3,5-6,11-12,14,17H,4,7-10,13H2,(H,24,25,26)
InChIKeyKCRPGGNYGKRTRF-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.68
Rot. Bonds5

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

N-(3-ethynylphenyl)-5-(oxolan-2-ylmethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine (PubChem CID 122417770) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-5-(oxolan-2-ylmethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-5-(oxolan-2-ylmethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
PubChem CID122417770
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC NameN-(3-ethynylphenyl)-5-(oxolan-2-ylmethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCC4CCCO4)c4c(c23)OCCO4)c1
InChIInChI=1S/C23H21N3O4/c1-2-15-5-3-6-16(11-15)26-23-20-18(24-14-25-23)12-19(21-22(20)29-10-9-28-21)30-13-17-7-4-8-27-17/h1,3,5-6,11-12,14,17H,4,7-10,13H2,(H,24,25,26)
InChIKeyKCRPGGNYGKRTRF-UHFFFAOYSA-N
XLogP3.68
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.68
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-2-ylmethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The IUPAC name of N-(3-ethynylphenyl)-5-(oxolan-2-ylmethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine (CID 122417770) is N-(3-ethynylphenyl)-5-(oxolan-2-ylmethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-5-(oxolan-2-ylmethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The canonical SMILES for N-(3-ethynylphenyl)-5-(oxolan-2-ylmethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine is C#Cc1cccc(Nc2ncnc3cc(OCC4CCCO4)c4c(c23)OCCO4)c1.
What is the InChIKey of N-(3-ethynylphenyl)-5-(oxolan-2-ylmethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The InChIKey is KCRPGGNYGKRTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-2-15-5-3-6-16(11-15)26-23-20-18(24-14-25-23)12-19(21-22(20)29-10-9-28-21)30-13-17-7-4-8-27-17/h1,3,5-6,11-12,14,17H,4,7-10,13H2,(H,24,25,26).
What are the key properties of N-(3-ethynylphenyl)-5-(oxolan-2-ylmethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
N-(3-ethynylphenyl)-5-(oxolan-2-ylmethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine has a molecular weight of 403.44 g/mol, XLogP of 3.68, 5 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-2-ylmethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine is sourced from PubChem (CID 122417770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).