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

C26H28FN7O2 — CID 164545641

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

1-[3-[4-[7-fluoro-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 164545641) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is 1-[3-[4-[7-fluoro-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[7-fluoro-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 164545641
• Molecular Formula: C26H28FN7O2
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.23
• IUPAC Name: 1-[3-[4-[7-fluoro-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N2CCC(c3cc(F)c4c(c3)Nc3ncnc(-c5cnn(C)c5)c3CO4)CC2)C1
• InChI: InChI=1S/C26H28FN7O2/c1-3-23(35)34-12-19(13-34)33-6-4-16(5-7-33)17-8-21(27)25-22(9-17)31-26-20(14-36-25)24(28-15-29-26)18-10-30-32(2)11-18/h3,8-11,15-16,19H,1,4-7,12-14H2,2H3,(H,28,29,31)
• InChIKey: IKWUUAGTLCGFQS-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	3.23
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-[4-[7-fluoro-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[7-fluoro-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 164545641) is 1-[3-[4-[7-fluoro-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-[7-fluoro-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCC(c3cc(F)c4c(c3)Nc3ncnc(-c5cnn(C)c5)c3CO4)CC2)C1.

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

The InChIKey is IKWUUAGTLCGFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-3-23(35)34-12-19(13-34)33-6-4-16(5-7-33)17-8-21(27)25-22(9-17)31-26-20(14-36-25)24(28-15-29-26)18-10-30-32(2)11-18/h3,8-11,15-16,19H,1,4-7,12-14H2,2H3,(H,28,29,31).

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

1-[3-[4-[7-fluoro-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 489.56 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[7-fluoro-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164545641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).