2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide

C24H23F2N3O — CID 157422016

IUPAC2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide
SMILESCc1nc(CC23CC(C(C)C(=O)Nc4ccc(F)cc4)(C2)C3)c2cc(F)ccc2n1
InChIInChI=1S/C24H23F2N3O/c1-14(22(30)29-18-6-3-16(25)4-7-18)24-11-23(12-24,13-24)10-21-19-9-17(26)5-8-20(19)27-15(2)28-21/h3-9,14H,10-13H2,1-2H3,(H,29,30)
InChIKeyBPNCZGHADYLXJZ-UHFFFAOYSA-N
MW407.46 g/mol
LogP5.20
Rot. Bonds5

About 2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide

2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 157422016) has the molecular formula C24H23F2N3O and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide
PubChem CID157422016
Molecular FormulaC24H23F2N3O
Molecular Weight407.46 g/mol
Exact Mass407.18
IUPAC Name2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide
SMILESCc1nc(CC23CC(C(C)C(=O)Nc4ccc(F)cc4)(C2)C3)c2cc(F)ccc2n1
InChIInChI=1S/C24H23F2N3O/c1-14(22(30)29-18-6-3-16(25)4-7-18)24-11-23(12-24,13-24)10-21-19-9-17(26)5-8-20(19)27-15(2)28-21/h3-9,14H,10-13H2,1-2H3,(H,29,30)
InChIKeyBPNCZGHADYLXJZ-UHFFFAOYSA-N
XLogP5.20
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide (CID 157422016) is 2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide is Cc1nc(CC23CC(C(C)C(=O)Nc4ccc(F)cc4)(C2)C3)c2cc(F)ccc2n1.
What is the InChIKey of 2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is BPNCZGHADYLXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O/c1-14(22(30)29-18-6-3-16(25)4-7-18)24-11-23(12-24,13-24)10-21-19-9-17(26)5-8-20(19)27-15(2)28-21/h3-9,14H,10-13H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 407.46 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-fluoro-2-methylquinazolin-4-yl)methyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 157422016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).