5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine

C24H25F3N4O4 — CID 127052899

IUPAC5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
SMILESFC(F)(F)c1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c1
InChIInChI=1S/C24H25F3N4O4/c25-24(26,27)16-3-1-4-17(13-16)30-23-20-18(28-15-29-23)14-19(21-22(20)35-12-11-34-21)33-8-2-5-31-6-9-32-10-7-31/h1,3-4,13-15H,2,5-12H2,(H,28,29,30)
InChIKeyWCTCUKAYRBHVFQ-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.26
Rot. Bonds7

About 5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine

5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine (PubChem CID 127052899) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine.

Molecular Properties

Compound Name5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
PubChem CID127052899
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
SMILESFC(F)(F)c1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c1
InChIInChI=1S/C24H25F3N4O4/c25-24(26,27)16-3-1-4-17(13-16)30-23-20-18(28-15-29-23)14-19(21-22(20)35-12-11-34-21)33-8-2-5-31-6-9-32-10-7-31/h1,3-4,13-15H,2,5-12H2,(H,28,29,30)
InChIKeyWCTCUKAYRBHVFQ-UHFFFAOYSA-N
XLogP4.26
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The IUPAC name of 5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine (CID 127052899) is 5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine.
What is the SMILES notation for 5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The canonical SMILES for 5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine is FC(F)(F)c1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c1.
What is the InChIKey of 5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The InChIKey is WCTCUKAYRBHVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c25-24(26,27)16-3-1-4-17(13-16)30-23-20-18(28-15-29-23)14-19(21-22(20)35-12-11-34-21)33-8-2-5-31-6-9-32-10-7-31/h1,3-4,13-15H,2,5-12H2,(H,28,29,30).
What are the key properties of 5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine has a molecular weight of 490.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-morpholin-4-ylpropoxy)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine is sourced from PubChem (CID 127052899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).