4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile

C28H32N6O3 — CID 165114773

About 4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile

4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile (PubChem CID 165114773) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile
• PubChem CID: 165114773
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile
• SMILES: C=CC(=O)N1CC(N2CCC(c3ccc4c(c3)Nc3ncc(C#N)c(N5CCOCC5)c3CO4)CC2)C1
• InChI: InChI=1S/C28H32N6O3/c1-2-26(35)34-16-22(17-34)32-7-5-19(6-8-32)20-3-4-25-24(13-20)31-28-23(18-37-25)27(21(14-29)15-30-28)33-9-11-36-12-10-33/h2-4,13,15,19,22H,1,5-12,16-18H2,(H,30,31)
• InChIKey: GIGKQJIQQZDWLB-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 93.96 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	500.60
LogP ≤ 5	3.00
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 4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile?

The IUPAC name of 4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile (CID 165114773) is 4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile.

What is the SMILES notation for 4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile?

The canonical SMILES for 4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile is C=CC(=O)N1CC(N2CCC(c3ccc4c(c3)Nc3ncc(C#N)c(N5CCOCC5)c3CO4)CC2)C1.

What is the InChIKey of 4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile?

The InChIKey is GIGKQJIQQZDWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-2-26(35)34-16-22(17-34)32-7-5-19(6-8-32)20-3-4-25-24(13-20)31-28-23(18-37-25)27(21(14-29)15-30-28)33-9-11-36-12-10-33/h2-4,13,15,19,22H,1,5-12,16-18H2,(H,30,31).

What are the key properties of 4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile?

4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile has a molecular weight of 500.60 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile is sourced from PubChem (CID 165114773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).