1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C24H24ClFN4O3 — CID 167487568

IUPAC1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(NCc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C24H24ClFN4O3/c1-3-22(31)30-9-7-16(8-10-30)33-21-11-17-19(12-20(21)32-2)28-14-29-24(17)27-13-15-5-4-6-18(25)23(15)26/h3-6,11-12,14,16H,1,7-10,13H2,2H3,(H,27,28,29)
InChIKeyFKKOSUAHFFTHAO-UHFFFAOYSA-N
MW470.93 g/mol
LogP4.60
Rot. Bonds7

About 1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 167487568) has the molecular formula C24H24ClFN4O3 and a molecular weight of 470.93 g/mol. Its IUPAC name is 1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID167487568
Molecular FormulaC24H24ClFN4O3
Molecular Weight470.93 g/mol
Exact Mass470.15
IUPAC Name1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(NCc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C24H24ClFN4O3/c1-3-22(31)30-9-7-16(8-10-30)33-21-11-17-19(12-20(21)32-2)28-14-29-24(17)27-13-15-5-4-6-18(25)23(15)26/h3-6,11-12,14,16H,1,7-10,13H2,2H3,(H,27,28,29)
InChIKeyFKKOSUAHFFTHAO-UHFFFAOYSA-N
XLogP4.60
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(2-chloro-4-methylphenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167487901
1-[4-[4-[(3-iodophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167487594
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
1-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404884
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
1-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 152812807
1-[4-[4-(4-chloro-2-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59404847
1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155243048

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 167487568) is 1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(NCc4cccc(Cl)c4F)ncnc3cc2OC)CC1.
What is the InChIKey of 1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is FKKOSUAHFFTHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O3/c1-3-22(31)30-9-7-16(8-10-30)33-21-11-17-19(12-20(21)32-2)28-14-29-24(17)27-13-15-5-4-6-18(25)23(15)26/h3-6,11-12,14,16H,1,7-10,13H2,2H3,(H,27,28,29).
What are the key properties of 1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 470.93 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167487568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).