[9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]fluoren-9-yl] N-[(4-fluorophenyl)methyl]carbamate

C37H36FN5O2 — CID 70141150

About [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]fluoren-9-yl] N-[(4-fluorophenyl)methyl]carbamate

[9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]fluoren-9-yl] N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 70141150) has the molecular formula C37H36FN5O2 and a molecular weight of 601.73 g/mol. Its IUPAC name is [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]fluoren-9-yl] N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]fluoren-9-yl] N-[(4-fluorophenyl)methyl]carbamate
• PubChem CID: 70141150
• Molecular Formula: C37H36FN5O2
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.29
• IUPAC Name: [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]fluoren-9-yl] N-[(4-fluorophenyl)methyl]carbamate
• SMILES: O=C(NCc1ccc(F)cc1)OC1(CCCCN2CCN(c3ncc4ccccc4n3)CC2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C37H36FN5O2/c38-29-17-15-27(16-18-29)25-40-36(44)45-37(32-12-4-2-10-30(32)31-11-3-5-13-33(31)37)19-7-8-20-42-21-23-43(24-22-42)35-39-26-28-9-1-6-14-34(28)41-35/h1-6,9-18,26H,7-8,19-25H2,(H,40,44)
• InChIKey: BIPSGVWMEQNNKC-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]fluoren-9-yl] N-[(4-fluorophenyl)methyl]carbamate?

The IUPAC name of [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]fluoren-9-yl] N-[(4-fluorophenyl)methyl]carbamate (CID 70141150) is [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]fluoren-9-yl] N-[(4-fluorophenyl)methyl]carbamate.

What is the SMILES notation for [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]fluoren-9-yl] N-[(4-fluorophenyl)methyl]carbamate?

The canonical SMILES for [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]fluoren-9-yl] N-[(4-fluorophenyl)methyl]carbamate is O=C(NCc1ccc(F)cc1)OC1(CCCCN2CCN(c3ncc4ccccc4n3)CC2)c2ccccc2-c2ccccc21.

What is the InChIKey of [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]fluoren-9-yl] N-[(4-fluorophenyl)methyl]carbamate?

The InChIKey is BIPSGVWMEQNNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN5O2/c38-29-17-15-27(16-18-29)25-40-36(44)45-37(32-12-4-2-10-30(32)31-11-3-5-13-33(31)37)19-7-8-20-42-21-23-43(24-22-42)35-39-26-28-9-1-6-14-34(28)41-35/h1-6,9-18,26H,7-8,19-25H2,(H,40,44).

What are the key properties of [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]fluoren-9-yl] N-[(4-fluorophenyl)methyl]carbamate?

[9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]fluoren-9-yl] N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 601.73 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]fluoren-9-yl] N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 70141150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).