tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate

C29H39FN6O4 — CID 164545612

About tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 164545612) has the molecular formula C29H39FN6O4 and a molecular weight of 554.67 g/mol. Its IUPAC name is tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164545612
• Molecular Formula: C29H39FN6O4
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.30
• IUPAC Name: tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N2CCC(c3cc(F)c4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)CC2)C1
• InChI: InChI=1S/C29H39FN6O4/c1-29(2,3)40-28(37)36-9-6-21(16-36)34-7-4-19(5-8-34)20-14-23(30)25-24(15-20)33-26-22(17-39-25)27(32-18-31-26)35-10-12-38-13-11-35/h14-15,18-19,21H,4-13,16-17H2,1-3H3,(H,31,32,33)
• InChIKey: ONUZHHAHGMDFCO-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate (CID 164545612) is tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(c3cc(F)c4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)CC2)C1.

What is the InChIKey of tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is ONUZHHAHGMDFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O4/c1-29(2,3)40-28(37)36-9-6-21(16-36)34-7-4-19(5-8-34)20-14-23(30)25-24(15-20)33-26-22(17-39-25)27(32-18-31-26)35-10-12-38-13-11-35/h14-15,18-19,21H,4-13,16-17H2,1-3H3,(H,31,32,33).

What are the key properties of tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 554.67 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164545612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).