1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one

C28H34N6O4S — CID 164545412

IUPAC1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3CO4)CC2)C1
InChIInChI=1S/C28H34N6O4S/c1-3-4-25(35)34-15-22(16-34)32-7-5-20(6-8-32)21-13-19(2)26-24(14-21)31-27-23(17-38-26)28(30-18-29-27)33-9-11-39(36,37)12-10-33/h13-14,18,20,22H,5-12,15-17H2,1-2H3,(H,29,30,31)
InChIKeyXPSBWRWTPUDXHU-UHFFFAOYSA-N
MW550.69 g/mol
LogP2.07
Rot. Bonds3

About 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one

1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one (PubChem CID 164545412) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one
PubChem CID164545412
Molecular FormulaC28H34N6O4S
Molecular Weight550.69 g/mol
Exact Mass550.24
IUPAC Name1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3CO4)CC2)C1
InChIInChI=1S/C28H34N6O4S/c1-3-4-25(35)34-15-22(16-34)32-7-5-20(6-8-32)21-13-19(2)26-24(14-21)31-27-23(17-38-26)28(30-18-29-27)33-9-11-39(36,37)12-10-33/h13-14,18,20,22H,5-12,15-17H2,1-2H3,(H,29,30,31)
InChIKeyXPSBWRWTPUDXHU-UHFFFAOYSA-N
XLogP2.07
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one (CID 164545412) is 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3CO4)CC2)C1.
What is the InChIKey of 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one?
The InChIKey is XPSBWRWTPUDXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-3-4-25(35)34-15-22(16-34)32-7-5-20(6-8-32)21-13-19(2)26-24(14-21)31-27-23(17-38-26)28(30-18-29-27)33-9-11-39(36,37)12-10-33/h13-14,18,20,22H,5-12,15-17H2,1-2H3,(H,29,30,31).
What are the key properties of 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one?
1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one has a molecular weight of 550.69 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 164545412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).