benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C28H24ClFN4O2 — CID 166539527

About benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 166539527) has the molecular formula C28H24ClFN4O2 and a molecular weight of 502.98 g/mol. Its IUPAC name is benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
• PubChem CID: 166539527
• Molecular Formula: C28H24ClFN4O2
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.16
• IUPAC Name: benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
• SMILES: O=C(OCc1ccccc1)N1CCC2CC2(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1
• InChI: InChI=1S/C28H24ClFN4O2/c29-22-7-4-8-24(25(22)30)33-26-21-13-19(9-10-23(21)31-17-32-26)28-14-20(28)11-12-34(16-28)27(35)36-15-18-5-2-1-3-6-18/h1-10,13,17,20H,11-12,14-16H2,(H,31,32,33)
• InChIKey: YNAWIQFANOZMSB-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?

The IUPAC name of benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 166539527) is benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

What is the SMILES notation for benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?

The canonical SMILES for benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCc1ccccc1)N1CCC2CC2(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1.

What is the InChIKey of benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?

The InChIKey is YNAWIQFANOZMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O2/c29-22-7-4-8-24(25(22)30)33-26-21-13-19(9-10-23(21)31-17-32-26)28-14-20(28)11-12-34(16-28)27(35)36-15-18-5-2-1-3-6-18/h1-10,13,17,20H,11-12,14-16H2,(H,31,32,33).

What are the key properties of benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?

benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 502.98 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 166539527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).