3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

C22H19BrFN3O3 — CID 3855774

IUPAC3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(F)c(Br)c1)N1CCOC(COc2ncnc3ccccc23)C1
InChIInChI=1S/C22H19BrFN3O3/c23-18-11-15(5-7-19(18)24)6-8-21(28)27-9-10-29-16(12-27)13-30-22-17-3-1-2-4-20(17)25-14-26-22/h1-8,11,14,16H,9-10,12-13H2
InChIKeyNFUKEYVTLPEQBV-UHFFFAOYSA-N
MW472.31 g/mol
LogP3.85
Rot. Bonds5

About 3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one (PubChem CID 3855774) has the molecular formula C22H19BrFN3O3 and a molecular weight of 472.31 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one
PubChem CID3855774
Molecular FormulaC22H19BrFN3O3
Molecular Weight472.31 g/mol
Exact Mass471.06
IUPAC Name3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(F)c(Br)c1)N1CCOC(COc2ncnc3ccccc23)C1
InChIInChI=1S/C22H19BrFN3O3/c23-18-11-15(5-7-19(18)24)6-8-21(28)27-9-10-29-16(12-27)13-30-22-17-3-1-2-4-20(17)25-14-26-22/h1-8,11,14,16H,9-10,12-13H2
InChIKeyNFUKEYVTLPEQBV-UHFFFAOYSA-N
XLogP3.85
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,6-dimethyl-5-[2-(quinazolin-4-yloxymethyl)morpholine-4-carbonyl]pyran-2-one
CID 74224302
(6-chloro-2H-chromen-3-yl)-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]methanone
CID 3800574
N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
CID 5016399
3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one
CID 3429619
[5-(2-phenylethynyl)furan-2-yl]-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]methanone
CID 5008151
1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3316326
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 66420759
1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-3-(1H-indol-3-yl)prop-2-en-1-one
CID 3861616
(5-butyl-2-pyridinyl)-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]methanone
CID 23987470
3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one
CID 3713766
N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
CID 3372354
1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one
CID 3700593

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one (CID 3855774) is 3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one is O=C(C=Cc1ccc(F)c(Br)c1)N1CCOC(COc2ncnc3ccccc23)C1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one?
The InChIKey is NFUKEYVTLPEQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3O3/c23-18-11-15(5-7-19(18)24)6-8-21(28)27-9-10-29-16(12-27)13-30-22-17-3-1-2-4-20(17)25-14-26-22/h1-8,11,14,16H,9-10,12-13H2.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one?
3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one has a molecular weight of 472.31 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 3855774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).