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

C30H34N6O4S — CID 164545346

IUPAC1-[3-[4-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one
SMILESC#Cc1cc(C2CCN(C3CN(C(=O)C#CC)C3)CC2)cc2c1O[C@@H](C)c1c(ncnc1N1CCS(=O)(=O)CC1)N2
InChIInChI=1S/C30H34N6O4S/c1-4-6-26(37)36-17-24(18-36)34-9-7-22(8-10-34)23-15-21(5-2)28-25(16-23)33-29-27(20(3)40-28)30(32-19-31-29)35-11-13-41(38,39)14-12-35/h2,15-16,19-20,22,24H,7-14,17-18H2,1,3H3,(H,31,32,33)/t20-/m0/s1
InChIKeyLETXDJVHWSUGLX-FQEVSTJZSA-N
MW574.71 g/mol
LogP2.30
Rot. Bonds3

About 1-[3-[4-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-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-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-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 164545346) has the molecular formula C30H34N6O4S and a molecular weight of 574.71 g/mol. Its IUPAC name is 1-[3-[4-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-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-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one
PubChem CID164545346
Molecular FormulaC30H34N6O4S
Molecular Weight574.71 g/mol
Exact Mass574.24
IUPAC Name1-[3-[4-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one
SMILESC#Cc1cc(C2CCN(C3CN(C(=O)C#CC)C3)CC2)cc2c1O[C@@H](C)c1c(ncnc1N1CCS(=O)(=O)CC1)N2
InChIInChI=1S/C30H34N6O4S/c1-4-6-26(37)36-17-24(18-36)34-9-7-22(8-10-34)23-15-21(5-2)28-25(16-23)33-29-27(20(3)40-28)30(32-19-31-29)35-11-13-41(38,39)14-12-35/h2,15-16,19-20,22,24H,7-14,17-18H2,1,3H3,(H,31,32,33)/t20-/m0/s1
InChIKeyLETXDJVHWSUGLX-FQEVSTJZSA-N
XLogP2.30
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.71
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-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-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-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-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one (CID 164545346) is 1-[3-[4-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-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-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-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-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one is C#Cc1cc(C2CCN(C3CN(C(=O)C#CC)C3)CC2)cc2c1O[C@@H](C)c1c(ncnc1N1CCS(=O)(=O)CC1)N2.
What is the InChIKey of 1-[3-[4-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-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 LETXDJVHWSUGLX-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H34N6O4S/c1-4-6-26(37)36-17-24(18-36)34-9-7-22(8-10-34)23-15-21(5-2)28-25(16-23)33-29-27(20(3)40-28)30(32-19-31-29)35-11-13-41(38,39)14-12-35/h2,15-16,19-20,22,24H,7-14,17-18H2,1,3H3,(H,31,32,33)/t20-/m0/s1.
What are the key properties of 1-[3-[4-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-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-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-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 574.71 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(5S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-ethynyl-5-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 164545346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).