[2-[3-fluoro-4-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenyl]phenyl] hydrogen carbonate

C23H22FN3O3 — CID 70340412

About [2-[3-fluoro-4-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenyl]phenyl] hydrogen carbonate

[2-[3-fluoro-4-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 70340412) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is [2-[3-fluoro-4-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[3-fluoro-4-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 70340412
• Molecular Formula: C23H22FN3O3
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.16
• IUPAC Name: [2-[3-fluoro-4-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenyl]phenyl] hydrogen carbonate
• SMILES: Cc1nc2c(c(NCc3ccc(-c4ccccc4OC(=O)O)cc3F)n1)CCCC2
• InChI: InChI=1S/C23H22FN3O3/c1-14-26-20-8-4-2-7-18(20)22(27-14)25-13-16-11-10-15(12-19(16)24)17-6-3-5-9-21(17)30-23(28)29/h3,5-6,9-12H,2,4,7-8,13H2,1H3,(H,28,29)(H,25,26,27)
• InChIKey: YOBPLAGVXVMKFO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenyl]phenyl] hydrogen carbonate?

The IUPAC name of [2-[3-fluoro-4-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenyl]phenyl] hydrogen carbonate (CID 70340412) is [2-[3-fluoro-4-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenyl]phenyl] hydrogen carbonate.

What is the SMILES notation for [2-[3-fluoro-4-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenyl]phenyl] hydrogen carbonate?

The canonical SMILES for [2-[3-fluoro-4-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenyl]phenyl] hydrogen carbonate is Cc1nc2c(c(NCc3ccc(-c4ccccc4OC(=O)O)cc3F)n1)CCCC2.

What is the InChIKey of [2-[3-fluoro-4-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenyl]phenyl] hydrogen carbonate?

The InChIKey is YOBPLAGVXVMKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-14-26-20-8-4-2-7-18(20)22(27-14)25-13-16-11-10-15(12-19(16)24)17-6-3-5-9-21(17)30-23(28)29/h3,5-6,9-12H,2,4,7-8,13H2,1H3,(H,28,29)(H,25,26,27).

What are the key properties of [2-[3-fluoro-4-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenyl]phenyl] hydrogen carbonate?

[2-[3-fluoro-4-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 407.45 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-fluoro-4-[[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 70340412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).