1-[4-[3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C27H31F3N6O3 — CID 164545595

About 1-[4-[3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164545595) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is 1-[4-[3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164545595
• Molecular Formula: C27H31F3N6O3
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.24
• IUPAC Name: 1-[4-[3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N2CC(c3cc4c(c(C(F)(F)F)c3)OCc3c(ncnc3N3CCOCC3)N4)C2)CC1
• InChI: InChI=1S/C27H31F3N6O3/c1-2-23(37)34-5-3-19(4-6-34)36-13-18(14-36)17-11-21(27(28,29)30)24-22(12-17)33-25-20(15-39-24)26(32-16-31-25)35-7-9-38-10-8-35/h2,11-12,16,18-19H,1,3-10,13-15H2,(H,31,32,33)
• InChIKey: QKBVAIJJBNHIFS-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 164545595) is 1-[4-[3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N2CC(c3cc4c(c(C(F)(F)F)c3)OCc3c(ncnc3N3CCOCC3)N4)C2)CC1.

What is the InChIKey of 1-[4-[3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is QKBVAIJJBNHIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3/c1-2-23(37)34-5-3-19(4-6-34)36-13-18(14-36)17-11-21(27(28,29)30)24-22(12-17)33-25-20(15-39-24)26(32-16-31-25)35-7-9-38-10-8-35/h2,11-12,16,18-19H,1,3-10,13-15H2,(H,31,32,33).

What are the key properties of 1-[4-[3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 544.58 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164545595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).