2-fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C26H27FN4O3 — CID 146389571

About 2-fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146389571) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146389571
• Molecular Formula: C26H27FN4O3
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.21
• IUPAC Name: 2-fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CCC(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C26H27FN4O3/c1-16(27)25(33)31-11-9-30(10-12-31)24-21-8-7-18(14-23(21)28-26(29-24)34-2)22-15-19(32)13-17-5-3-4-6-20(17)22/h3-6,13,15,18,32H,1,7-12,14H2,2H3
• InChIKey: PVRHXYIKOKRHDK-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	3.75
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 2-fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146389571) is 2-fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CCC(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of 2-fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is PVRHXYIKOKRHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-16(27)25(33)31-11-9-30(10-12-31)24-21-8-7-18(14-23(21)28-26(29-24)34-2)22-15-19(32)13-17-5-3-4-6-20(17)22/h3-6,13,15,18,32H,1,7-12,14H2,2H3.

What are the key properties of 2-fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

2-fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 462.53 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146389571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).