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

C18H13ClFN3O — CID 44564477

IUPACN-[4-[(3-chloro-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Cc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C18H13ClFN3O/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)
InChIKeyYIDDHYKMJJSDHC-UHFFFAOYSA-N
MW341.77 g/mol
LogP4.14
Rot. Bonds4

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

N-[4-[(3-chloro-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide (PubChem CID 44564477) has the molecular formula C18H13ClFN3O and a molecular weight of 341.77 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide
PubChem CID44564477
Molecular FormulaC18H13ClFN3O
Molecular Weight341.77 g/mol
Exact Mass341.07
IUPAC NameN-[4-[(3-chloro-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Cc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C18H13ClFN3O/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)
InChIKeyYIDDHYKMJJSDHC-UHFFFAOYSA-N
XLogP4.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 54.14
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-chloro-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[(3-chloro-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide (CID 44564477) is N-[4-[(3-chloro-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3-chloro-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(3-chloro-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Cc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of N-[4-[(3-chloro-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide?
The InChIKey is YIDDHYKMJJSDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O/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-chloro-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide?
N-[4-[(3-chloro-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide has a molecular weight of 341.77 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 44564477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).