tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate

C40H46F2N6O5 — CID 137031145

About tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate

tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 137031145) has the molecular formula C40H46F2N6O5 and a molecular weight of 728.84 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 137031145
• Molecular Formula: C40H46F2N6O5
• Molecular Weight: 728.84 g/mol
• Exact Mass: 728.35
• IUPAC Name: tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate
• SMILES: CN1CC(c2ccc3cc(-c4ccc5c(=O)[nH]c(C6CC(F)(F)CN6C(=O)OC(C)(C)C)nc5c4)ccc3c2)=NC1C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H46F2N6O5/c1-38(2,3)52-36(50)47-16-8-9-31(47)34-44-30(21-46(34)7)27-13-12-23-17-24(10-11-25(23)18-27)26-14-15-28-29(19-26)43-33(45-35(28)49)32-20-40(41,42)22-48(32)37(51)53-39(4,5)6/h10-15,17-19,31-32,34H,8-9,16,20-22H2,1-7H3,(H,43,45,49)
• InChIKey: KBXOAWZJRNXLBK-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 120.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.84
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate (CID 137031145) is tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate is CN1CC(c2ccc3cc(-c4ccc5c(=O)[nH]c(C6CC(F)(F)CN6C(=O)OC(C)(C)C)nc5c4)ccc3c2)=NC1C1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is KBXOAWZJRNXLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F2N6O5/c1-38(2,3)52-36(50)47-16-8-9-31(47)34-44-30(21-46(34)7)27-13-12-23-17-24(10-11-25(23)18-27)26-14-15-28-29(19-26)43-33(45-35(28)49)32-20-40(41,42)22-48(32)37(51)53-39(4,5)6/h10-15,17-19,31-32,34H,8-9,16,20-22H2,1-7H3,(H,43,45,49).

What are the key properties of tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 728.84 g/mol, XLogP of 7.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137031145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).