ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H39FN4O2 — CID 145329387

About ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 145329387) has the molecular formula C29H39FN4O2 and a molecular weight of 494.66 g/mol. Its IUPAC name is ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 145329387
• Molecular Formula: C29H39FN4O2
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.31
• IUPAC Name: ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3c(C)c(-c4c(O)cccc4F)c(CCC)cc23)CC1.CC.CC
• InChI: InChI=1S/C25H27FN4O2.2C2H6/c1-4-7-17-14-18-24(16(3)22(17)23-19(26)8-6-9-20(23)31)27-15-28-25(18)30-12-10-29(11-13-30)21(32)5-2;2*1-2/h5-6,8-9,14-15,31H,2,4,7,10-13H2,1,3H3;2*1-2H3
• InChIKey: APGVYCSMZMAQOY-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 145329387) is ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(C)c(-c4c(O)cccc4F)c(CCC)cc23)CC1.CC.CC.

What is the InChIKey of ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is APGVYCSMZMAQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2.2C2H6/c1-4-7-17-14-18-24(16(3)22(17)23-19(26)8-6-9-20(23)31)27-15-28-25(18)30-12-10-29(11-13-30)21(32)5-2;2*1-2/h5-6,8-9,14-15,31H,2,4,7,10-13H2,1,3H3;2*1-2H3.

What are the key properties of ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 494.66 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145329387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).