tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate

C26H38F2N6O4 — CID 168954101

About tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 168954101) has the molecular formula C26H38F2N6O4 and a molecular weight of 536.62 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
• PubChem CID: 168954101
• Molecular Formula: C26H38F2N6O4
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.29
• IUPAC Name: tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
• SMILES: C[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)c2c(n1)C(F)(F)CCC2
• InChI: InChI=1S/C26H38F2N6O4/c1-17-7-9-34(17)23-29-21-19(6-5-8-26(21,27)28)22(30-23)33-14-18(15-33)37-16-20(35)31-10-12-32(13-11-31)24(36)38-25(2,3)4/h17-18H,5-16H2,1-4H3/t17-/m0/s1
• InChIKey: FABJSEAECXGOQU-KRWDZBQOSA-N
• XLogP: 2.79
• TPSA: 91.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate (CID 168954101) is tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate is C[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)c2c(n1)C(F)(F)CCC2.

What is the InChIKey of tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?

The InChIKey is FABJSEAECXGOQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H38F2N6O4/c1-17-7-9-34(17)23-29-21-19(6-5-8-26(21,27)28)22(30-23)33-14-18(15-33)37-16-20(35)31-10-12-32(13-11-31)24(36)38-25(2,3)4/h17-18H,5-16H2,1-4H3/t17-/m0/s1.

What are the key properties of tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 536.62 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 168954101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).