(E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one

C28H31FN4O3 — CID 146389628

About (E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one

(E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one (PubChem CID 146389628) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is (E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
• PubChem CID: 146389628
• Molecular Formula: C28H31FN4O3
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.24
• IUPAC Name: (E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
• SMILES: CCOc1nc2c(c(N3CCN(C(=O)/C=C/CF)CC3)n1)CC[C@@H](c1cc(O)cc3ccccc13)C2
• InChI: InChI=1S/C28H31FN4O3/c1-2-36-28-30-25-17-20(24-18-21(34)16-19-6-3-4-7-22(19)24)9-10-23(25)27(31-28)33-14-12-32(13-15-33)26(35)8-5-11-29/h3-8,16,18,20,34H,2,9-15,17H2,1H3/b8-5+/t20-/m1/s1
• InChIKey: FTRSHRRGGILVSU-MUPIXQSSSA-N
• XLogP: 4.18
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?

The IUPAC name of (E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one (CID 146389628) is (E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?

The canonical SMILES for (E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one is CCOc1nc2c(c(N3CCN(C(=O)/C=C/CF)CC3)n1)CC[C@@H](c1cc(O)cc3ccccc13)C2.

What is the InChIKey of (E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?

The InChIKey is FTRSHRRGGILVSU-MUPIXQSSSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-2-36-28-30-25-17-20(24-18-21(34)16-19-6-3-4-7-22(19)24)9-10-23(25)27(31-28)33-14-12-32(13-15-33)26(35)8-5-11-29/h3-8,16,18,20,34H,2,9-15,17H2,1H3/b8-5+/t20-/m1/s1.

What are the key properties of (E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?

(E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one has a molecular weight of 490.58 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one is sourced from PubChem (CID 146389628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).