tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate

C29H36F3N5O6 — CID 164545380

About tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate

tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate (PubChem CID 164545380) has the molecular formula C29H36F3N5O6 and a molecular weight of 607.63 g/mol. Its IUPAC name is tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
• PubChem CID: 164545380
• Molecular Formula: C29H36F3N5O6
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.26
• IUPAC Name: tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(c2cc3c(c(C(F)(F)F)c2)OCc2c(N4CCOCC4)ncnc2N3C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H36F3N5O6/c1-27(2,3)42-25(38)36-13-18(14-36)17-11-20(29(30,31)32)22-21(12-17)37(26(39)43-28(4,5)6)24-19(15-41-22)23(33-16-34-24)35-7-9-40-10-8-35/h11-12,16,18H,7-10,13-15H2,1-6H3
• InChIKey: DWNZSOGVYOKQQX-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 106.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?

The IUPAC name of tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate (CID 164545380) is tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate.

What is the SMILES notation for tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?

The canonical SMILES for tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc3c(c(C(F)(F)F)c2)OCc2c(N4CCOCC4)ncnc2N3C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?

The InChIKey is DWNZSOGVYOKQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O6/c1-27(2,3)42-25(38)36-13-18(14-36)17-11-20(29(30,31)32)22-21(12-17)37(26(39)43-28(4,5)6)24-19(15-41-22)23(33-16-34-24)35-7-9-40-10-8-35/h11-12,16,18H,7-10,13-15H2,1-6H3.

What are the key properties of tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?

tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate has a molecular weight of 607.63 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-morpholin-4-yl-7-(trifluoromethyl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate is sourced from PubChem (CID 164545380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).