1-[3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C28H34N6O4S — CID 167141544

About 1-[3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 167141544) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 1-[3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 167141544
• Molecular Formula: C28H34N6O4S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.24
• IUPAC Name: 1-[3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N2CC(c3cc4c(c(C5CC5)c3)OCc3c(ncnc3N3CCS(=O)(=O)CC3)N4)C2)C1
• InChI: InChI=1S/C28H34N6O4S/c1-2-25(35)33-6-5-21(15-33)34-13-20(14-34)19-11-22(18-3-4-18)26-24(12-19)31-27-23(16-38-26)28(30-17-29-27)32-7-9-39(36,37)10-8-32/h2,11-12,17-18,20-21H,1,3-10,13-16H2,(H,29,30,31)
• InChIKey: GWBQEIOUPISLJC-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 167141544) is 1-[3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N2CC(c3cc4c(c(C5CC5)c3)OCc3c(ncnc3N3CCS(=O)(=O)CC3)N4)C2)C1.

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

The InChIKey is GWBQEIOUPISLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-2-25(35)33-6-5-21(15-33)34-13-20(14-34)19-11-22(18-3-4-18)26-24(12-19)31-27-23(16-38-26)28(30-17-29-27)32-7-9-39(36,37)10-8-32/h2,11-12,17-18,20-21H,1,3-10,13-16H2,(H,29,30,31).

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

1-[3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 550.69 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167141544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).