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

C28H34N6O4S — CID 164545885

IUPAC1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(N2CC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3[C@@H](C)O4)C2)C1
InChIInChI=1S/C28H34N6O4S/c1-4-5-24(35)33-7-6-22(16-33)34-14-21(15-34)20-12-18(2)26-23(13-20)31-27-25(19(3)38-26)28(30-17-29-27)32-8-10-39(36,37)11-9-32/h12-13,17,19,21-22H,6-11,14-16H2,1-3H3,(H,29,30,31)/t19-,22?/m1/s1
InChIKeyIRYADJLUIMPLBE-LCQOSCCDSA-N
MW550.69 g/mol
LogP2.24
Rot. Bonds3

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

1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 164545885) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID164545885
Molecular FormulaC28H34N6O4S
Molecular Weight550.69 g/mol
Exact Mass550.24
IUPAC Name1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(N2CC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3[C@@H](C)O4)C2)C1
InChIInChI=1S/C28H34N6O4S/c1-4-5-24(35)33-7-6-22(16-33)34-14-21(15-34)20-12-18(2)26-23(13-20)31-27-25(19(3)38-26)28(30-17-29-27)32-8-10-39(36,37)11-9-32/h12-13,17,19,21-22H,6-11,14-16H2,1-3H3,(H,29,30,31)/t19-,22?/m1/s1
InChIKeyIRYADJLUIMPLBE-LCQOSCCDSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 164545885) is 1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC(N2CC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3[C@@H](C)O4)C2)C1.
What is the InChIKey of 1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is IRYADJLUIMPLBE-LCQOSCCDSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-4-5-24(35)33-7-6-22(16-33)34-14-21(15-34)20-12-18(2)26-23(13-20)31-27-25(19(3)38-26)28(30-17-29-27)32-8-10-39(36,37)11-9-32/h12-13,17,19,21-22H,6-11,14-16H2,1-3H3,(H,29,30,31)/t19-,22?/m1/s1.
What are the key properties of 1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 550.69 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 164545885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).