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

C29H36N6O4S — CID 164545821

IUPAC1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-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)c3C(C)O4)CC2)C1
InChIInChI=1S/C29H36N6O4S/c1-4-5-25(36)35-16-23(17-35)33-8-6-21(7-9-33)22-14-19(2)27-24(15-22)32-28-26(20(3)39-27)29(31-18-30-28)34-10-12-40(37,38)13-11-34/h14-15,18,20-21,23H,6-13,16-17H2,1-3H3,(H,30,31,32)
InChIKeyOLEFHQBTXFCZON-UHFFFAOYSA-N
MW564.71 g/mol
LogP2.63
Rot. Bonds3

About 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-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)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one (PubChem CID 164545821) has the molecular formula C29H36N6O4S and a molecular weight of 564.71 g/mol. Its IUPAC name is 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-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)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one
PubChem CID164545821
Molecular FormulaC29H36N6O4S
Molecular Weight564.71 g/mol
Exact Mass564.25
IUPAC Name1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-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)c3C(C)O4)CC2)C1
InChIInChI=1S/C29H36N6O4S/c1-4-5-25(36)35-16-23(17-35)33-8-6-21(7-9-33)22-14-19(2)27-24(15-22)32-28-26(20(3)39-27)29(31-18-30-28)34-10-12-40(37,38)13-11-34/h14-15,18,20-21,23H,6-13,16-17H2,1-3H3,(H,30,31,32)
InChIKeyOLEFHQBTXFCZON-UHFFFAOYSA-N
XLogP2.63
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 52.63
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)-5,7-dimethyl-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)-5,7-dimethyl-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)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one (CID 164545821) is 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-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)-5,7-dimethyl-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)-5,7-dimethyl-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)c3C(C)O4)CC2)C1.
What is the InChIKey of 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-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 OLEFHQBTXFCZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4S/c1-4-5-25(36)35-16-23(17-35)33-8-6-21(7-9-33)22-14-19(2)27-24(15-22)32-28-26(20(3)39-27)29(31-18-30-28)34-10-12-40(37,38)13-11-34/h14-15,18,20-21,23H,6-13,16-17H2,1-3H3,(H,30,31,32).
What are the key properties of 1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-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)-5,7-dimethyl-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 564.71 g/mol, XLogP of 2.63, 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)-5,7-dimethyl-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 164545821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).