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

C27H33FN6O3 — CID 164545403

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

1-[3-fluoro-4-[3-(7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164545403) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-[3-fluoro-4-[3-(7-methyl-4-morpholin-4-yl-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-[3-fluoro-4-[3-(7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164545403
• Molecular Formula: C27H33FN6O3
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.26
• IUPAC Name: 1-[3-fluoro-4-[3-(7-methyl-4-morpholin-4-yl-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(c3cc(C)c4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)C2)C(F)C1
• InChI: InChI=1S/C27H33FN6O3/c1-3-24(35)33-5-4-23(21(28)14-33)34-12-19(13-34)18-10-17(2)25-22(11-18)31-26-20(15-37-25)27(30-16-29-26)32-6-8-36-9-7-32/h3,10-11,16,19,21,23H,1,4-9,12-15H2,2H3,(H,29,30,31)
• InChIKey: XYDZKLJSHDAMIM-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	2.78
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-[3-fluoro-4-[3-(7-methyl-4-morpholin-4-yl-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-[3-fluoro-4-[3-(7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 164545403) is 1-[3-fluoro-4-[3-(7-methyl-4-morpholin-4-yl-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-[3-fluoro-4-[3-(7-methyl-4-morpholin-4-yl-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-[3-fluoro-4-[3-(7-methyl-4-morpholin-4-yl-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(c3cc(C)c4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)C2)C(F)C1.

What is the InChIKey of 1-[3-fluoro-4-[3-(7-methyl-4-morpholin-4-yl-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 XYDZKLJSHDAMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-3-24(35)33-5-4-23(21(28)14-33)34-12-19(13-34)18-10-17(2)25-22(11-18)31-26-20(15-37-25)27(30-16-29-26)32-6-8-36-9-7-32/h3,10-11,16,19,21,23H,1,4-9,12-15H2,2H3,(H,29,30,31).

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

1-[3-fluoro-4-[3-(7-methyl-4-morpholin-4-yl-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 508.60 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[3-(7-methyl-4-morpholin-4-yl-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 164545403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).