1-[3-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]pyrimidin-2-yl]azetidin-1-yl]prop-2-en-1-one

C27H28N6O4S — CID 165114913

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

1-[3-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]pyrimidin-2-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 165114913) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 1-[3-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]pyrimidin-2-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]pyrimidin-2-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 165114913
• Molecular Formula: C27H28N6O4S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.19
• IUPAC Name: 1-[3-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]pyrimidin-2-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(c2ncc(-c3cc(C)c4c(c3)Nc3nccc(N5CCS(=O)(=O)CC5)c3CO4)cn2)C1
• InChI: InChI=1S/C27H28N6O4S/c1-3-24(34)33-14-20(15-33)26-29-12-19(13-30-26)18-10-17(2)25-22(11-18)31-27-21(16-37-25)23(4-5-28-27)32-6-8-38(35,36)9-7-32/h3-5,10-13,20H,1,6-9,14-16H2,2H3,(H,28,31)
• InChIKey: XZGRUKCAEYFVCH-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	2.83
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-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]pyrimidin-2-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]pyrimidin-2-yl]azetidin-1-yl]prop-2-en-1-one (CID 165114913) is 1-[3-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]pyrimidin-2-yl]azetidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]pyrimidin-2-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2ncc(-c3cc(C)c4c(c3)Nc3nccc(N5CCS(=O)(=O)CC5)c3CO4)cn2)C1.

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

The InChIKey is XZGRUKCAEYFVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-3-24(34)33-14-20(15-33)26-29-12-19(13-30-26)18-10-17(2)25-22(11-18)31-27-21(16-37-25)23(4-5-28-27)32-6-8-38(35,36)9-7-32/h3-5,10-13,20H,1,6-9,14-16H2,2H3,(H,28,31).

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

1-[3-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]pyrimidin-2-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 532.63 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]pyrimidin-2-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165114913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).