N-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide

C18H13BrFN3O — CID 44564439

IUPACN-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Cc3ccc(F)c(Br)c3)c2c1
InChIInChI=1S/C18H13BrFN3O/c1-2-18(24)23-12-4-6-16-13(9-12)17(22-10-21-16)8-11-3-5-15(20)14(19)7-11/h2-7,9-10H,1,8H2,(H,23,24)
InChIKeyUGJRKPCGNBRYNZ-UHFFFAOYSA-N
MW386.22 g/mol
LogP4.25
Rot. Bonds4

About N-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide

N-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide (PubChem CID 44564439) has the molecular formula C18H13BrFN3O and a molecular weight of 386.22 g/mol. Its IUPAC name is N-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide
PubChem CID44564439
Molecular FormulaC18H13BrFN3O
Molecular Weight386.22 g/mol
Exact Mass385.02
IUPAC NameN-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Cc3ccc(F)c(Br)c3)c2c1
InChIInChI=1S/C18H13BrFN3O/c1-2-18(24)23-12-4-6-16-13(9-12)17(22-10-21-16)8-11-3-5-15(20)14(19)7-11/h2-7,9-10H,1,8H2,(H,23,24)
InChIKeyUGJRKPCGNBRYNZ-UHFFFAOYSA-N
XLogP4.25
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide (CID 44564439) is N-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Cc3ccc(F)c(Br)c3)c2c1.
What is the InChIKey of N-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide?
The InChIKey is UGJRKPCGNBRYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN3O/c1-2-18(24)23-12-4-6-16-13(9-12)17(22-10-21-16)8-11-3-5-15(20)14(19)7-11/h2-7,9-10H,1,8H2,(H,23,24).
What are the key properties of N-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide?
N-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide has a molecular weight of 386.22 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-bromo-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 44564439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).