1-[4-[5-(4-fluorophenyl)-7-prop-1-en-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

C27H30FN3O4 — CID 122573931

About 1-[4-[5-(4-fluorophenyl)-7-prop-1-en-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[4-[5-(4-fluorophenyl)-7-prop-1-en-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 122573931) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is 1-[4-[5-(4-fluorophenyl)-7-prop-1-en-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-(4-fluorophenyl)-7-prop-1-en-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
• PubChem CID: 122573931
• Molecular Formula: C27H30FN3O4
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.22
• IUPAC Name: 1-[4-[5-(4-fluorophenyl)-7-prop-1-en-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
• SMILES: C=C(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)C(C)(C)O)CC3(C)C)oc12
• InChI: InChI=1S/C27H30FN3O4/c1-16(2)19-13-20(17-7-9-18(28)10-8-17)29-21-14-22(35-23(19)21)24(32)31-12-11-30(15-26(31,3)4)25(33)27(5,6)34/h7-10,13-14,34H,1,11-12,15H2,2-6H3
• InChIKey: QOGLPWPDSMIXSU-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 86.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-fluorophenyl)-7-prop-1-en-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The IUPAC name of 1-[4-[5-(4-fluorophenyl)-7-prop-1-en-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 122573931) is 1-[4-[5-(4-fluorophenyl)-7-prop-1-en-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

What is the SMILES notation for 1-[4-[5-(4-fluorophenyl)-7-prop-1-en-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The canonical SMILES for 1-[4-[5-(4-fluorophenyl)-7-prop-1-en-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is C=C(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)C(C)(C)O)CC3(C)C)oc12.

What is the InChIKey of 1-[4-[5-(4-fluorophenyl)-7-prop-1-en-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The InChIKey is QOGLPWPDSMIXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-16(2)19-13-20(17-7-9-18(28)10-8-17)29-21-14-22(35-23(19)21)24(32)31-12-11-30(15-26(31,3)4)25(33)27(5,6)34/h7-10,13-14,34H,1,11-12,15H2,2-6H3.

What are the key properties of 1-[4-[5-(4-fluorophenyl)-7-prop-1-en-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?

1-[4-[5-(4-fluorophenyl)-7-prop-1-en-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 479.55 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(4-fluorophenyl)-7-prop-1-en-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 122573931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).