diethyl (1S)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-azabicyclo[3.1.0]hex-3-ene-4,5-dicarboxylate

C32H28ClFN4O5 — CID 143748439

About diethyl (1S)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-azabicyclo[3.1.0]hex-3-ene-4,5-dicarboxylate

diethyl (1S)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-azabicyclo[3.1.0]hex-3-ene-4,5-dicarboxylate (PubChem CID 143748439) has the molecular formula C32H28ClFN4O5 and a molecular weight of 603.05 g/mol. Its IUPAC name is diethyl (1S)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-azabicyclo[3.1.0]hex-3-ene-4,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (1S)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-azabicyclo[3.1.0]hex-3-ene-4,5-dicarboxylate
• PubChem CID: 143748439
• Molecular Formula: C32H28ClFN4O5
• Molecular Weight: 603.05 g/mol
• Exact Mass: 602.17
• IUPAC Name: diethyl (1S)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-azabicyclo[3.1.0]hex-3-ene-4,5-dicarboxylate
• SMILES: CCOC(=O)C1=CN(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)C2CC12C(=O)OCC
• InChI: InChI=1S/C32H28ClFN4O5/c1-3-41-30(39)24-16-38(28-15-32(24,28)31(40)42-4-2)22-9-10-26-23(14-22)29(36-18-35-26)37-21-8-11-27(25(33)13-21)43-17-19-6-5-7-20(34)12-19/h5-14,16,18,28H,3-4,15,17H2,1-2H3,(H,35,36,37)
• InChIKey: ZMYYMHMAIYCVAL-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.05
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of diethyl (1S)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-azabicyclo[3.1.0]hex-3-ene-4,5-dicarboxylate?

The IUPAC name of diethyl (1S)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-azabicyclo[3.1.0]hex-3-ene-4,5-dicarboxylate (CID 143748439) is diethyl (1S)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-azabicyclo[3.1.0]hex-3-ene-4,5-dicarboxylate.

What is the SMILES notation for diethyl (1S)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-azabicyclo[3.1.0]hex-3-ene-4,5-dicarboxylate?

The canonical SMILES for diethyl (1S)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-azabicyclo[3.1.0]hex-3-ene-4,5-dicarboxylate is CCOC(=O)C1=CN(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)C2CC12C(=O)OCC.

What is the InChIKey of diethyl (1S)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-azabicyclo[3.1.0]hex-3-ene-4,5-dicarboxylate?

The InChIKey is ZMYYMHMAIYCVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN4O5/c1-3-41-30(39)24-16-38(28-15-32(24,28)31(40)42-4-2)22-9-10-26-23(14-22)29(36-18-35-26)37-21-8-11-27(25(33)13-21)43-17-19-6-5-7-20(34)12-19/h5-14,16,18,28H,3-4,15,17H2,1-2H3,(H,35,36,37).

What are the key properties of diethyl (1S)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-azabicyclo[3.1.0]hex-3-ene-4,5-dicarboxylate?

diethyl (1S)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-azabicyclo[3.1.0]hex-3-ene-4,5-dicarboxylate has a molecular weight of 603.05 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (1S)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-azabicyclo[3.1.0]hex-3-ene-4,5-dicarboxylate is sourced from PubChem (CID 143748439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).