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

C28H35FN6O3 — CID 164546031

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

1-[3-fluoro-4-[4-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164546031) has the molecular formula C28H35FN6O3 and a molecular weight of 522.63 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[4-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164546031
• Molecular Formula: C28H35FN6O3
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.28
• IUPAC Name: 1-[3-fluoro-4-[4-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N2CCC(c3ccc4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)CC2)C(F)C1
• InChI: InChI=1S/C28H35FN6O3/c1-2-26(36)35-10-7-24(22(29)16-35)33-8-5-19(6-9-33)20-3-4-25-23(15-20)32-27-21(17-38-25)28(31-18-30-27)34-11-13-37-14-12-34/h2-4,15,18-19,22,24H,1,5-14,16-17H2,(H,30,31,32)
• InChIKey: RWPXBGIQDKSGIY-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	3.25
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-[4-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-fluoro-4-[4-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 164546031) is 1-[3-fluoro-4-[4-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-fluoro-4-[4-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N2CCC(c3ccc4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)CC2)C(F)C1.

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

The InChIKey is RWPXBGIQDKSGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O3/c1-2-26(36)35-10-7-24(22(29)16-35)33-8-5-19(6-9-33)20-3-4-25-23(15-20)32-27-21(17-38-25)28(31-18-30-27)34-11-13-37-14-12-34/h2-4,15,18-19,22,24H,1,5-14,16-17H2,(H,30,31,32).

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

1-[3-fluoro-4-[4-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 522.63 g/mol, XLogP of 3.25, 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-[4-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164546031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).