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

C28H35N5O3 — CID 165114934

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

1-[3-[4-(3-methyl-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 165114934) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[3-[4-(3-methyl-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-(3-methyl-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 165114934
• Molecular Formula: C28H35N5O3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.27
• IUPAC Name: 1-[3-[4-(3-methyl-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N2CCC(c3ccc4c(c3)Nc3ncc(C)c(N5CCOCC5)c3CO4)CC2)C1
• InChI: InChI=1S/C28H35N5O3/c1-3-26(34)33-16-22(17-33)31-8-6-20(7-9-31)21-4-5-25-24(14-21)30-28-23(18-36-25)27(19(2)15-29-28)32-10-12-35-13-11-32/h3-5,14-15,20,22H,1,6-13,16-18H2,2H3,(H,29,30)
• InChIKey: JKZPPMKTSBOOLI-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-[3-[4-(3-methyl-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 165114934) is 1-[3-[4-(3-methyl-4-morpholin-4-yl-5,11-dihydropyrido[3,2-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-(3-methyl-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-(3-methyl-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCC(c3ccc4c(c3)Nc3ncc(C)c(N5CCOCC5)c3CO4)CC2)C1.

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

The InChIKey is JKZPPMKTSBOOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-3-26(34)33-16-22(17-33)31-8-6-20(7-9-31)21-4-5-25-24(14-21)30-28-23(18-36-25)27(19(2)15-29-28)32-10-12-35-13-11-32/h3-5,14-15,20,22H,1,6-13,16-18H2,2H3,(H,29,30).

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

1-[3-[4-(3-methyl-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 489.62 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3-methyl-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165114934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).