(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one

C133H160N16O21 — CID 159345365

IUPAC(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(=O)/C=C/c1ccc2c(c1)N(C)C(=O)[C@@H](C)CO2.COC(C)(C)C#Cc1ccc2c(c1)N(C)C(=O)[C@@H](C)CO2.C[C@H]1COc2ccc(/C=C/C(N)=O)cc2N(C)C1=O.C[C@H]1COc2ccc(C#CC(C)(C)C)cc2N(C)C1=O.C[C@H]1COc2ccc(C#CC(C)(C)O)cc2N(C)C1=O.C[C@H]1COc2ccc(C#CCCCO)cc2N(C)C1=O.C[C@H]1COc2ccc(CN3CCN(c4ccncc4)CC3)cc2N(C)C1=O.C[C@H]1COc2ccc(CN3CCn4ncnc4C3)cc2N(C)C1=O
InChIInChI=1S/C21H26N4O2.C17H21N5O2.C17H21NO3.C17H21NO2.2C16H19NO3.C15H17NO3.C14H16N2O3/c1-16-15-27-20-4-3-17(13-19(20)23(2)21(16)26)14-24-9-11-25(12-10-24)18-5-7-22-8-6-18;1-12-10-24-15-4-3-13(7-14(15)20(2)17(12)23)8-21-5-6-22-16(9-21)18-11-19-22;1-12-11-21-15-7-6-13(8-9-17(2,3)20-5)10-14(15)18(4)16(12)19;1-12-11-20-15-7-6-13(8-9-17(2,3)4)10-14(15)18(5)16(12)19;1-11-10-20-14-6-5-12(7-8-16(2,3)19)9-13(14)17(4)15(11)18;1-12-11-20-15-8-7-13(6-4-3-5-9-18)10-14(15)17(2)16(12)19;1-10-9-19-14-7-6-12(5-4-11(2)17)8-13(14)16(3)15(10)18;1-9-8-19-12-5-3-10(4-6-13(15)17)7-11(12)16(2)14(9)18/h3-8,13,16H,9-12,14-15H2,1-2H3;3-4,7,11-12H,5-6,8-10H2,1-2H3;6-7,10,12H,11H2,1-5H3;6-7,10,12H,11H2,1-5H3;5-6,9,11,19H,10H2,1-4H3;7-8,10,12,18H,3,5,9,11H2,1-2H3;4-8,10H,9H2,1-3H3;3-7,9H,8H2,1-2H3,(H2,15,17)/b;;;;;;5-4+;6-4+/t16-;3*12-;11-;12-;10-;9-/m00000000/s1
InChIKeyLGQTVXMIPQFZKI-LTBRYHDRSA-N
MW2318.83 g/mol
LogP16.27
Rot. Bonds12

About (3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 159345365) has the molecular formula C133H160N16O21 and a molecular weight of 2318.83 g/mol. Its IUPAC name is (3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID159345365
Molecular FormulaC133H160N16O21
Molecular Weight2318.83 g/mol
Exact Mass2317.19
IUPAC Name(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(=O)/C=C/c1ccc2c(c1)N(C)C(=O)[C@@H](C)CO2.COC(C)(C)C#Cc1ccc2c(c1)N(C)C(=O)[C@@H](C)CO2.C[C@H]1COc2ccc(/C=C/C(N)=O)cc2N(C)C1=O.C[C@H]1COc2ccc(C#CC(C)(C)C)cc2N(C)C1=O.C[C@H]1COc2ccc(C#CC(C)(C)O)cc2N(C)C1=O.C[C@H]1COc2ccc(C#CCCCO)cc2N(C)C1=O.C[C@H]1COc2ccc(CN3CCN(c4ccncc4)CC3)cc2N(C)C1=O.C[C@H]1COc2ccc(CN3CCn4ncnc4C3)cc2N(C)C1=O
InChIInChI=1S/C21H26N4O2.C17H21N5O2.C17H21NO3.C17H21NO2.2C16H19NO3.C15H17NO3.C14H16N2O3/c1-16-15-27-20-4-3-17(13-19(20)23(2)21(16)26)14-24-9-11-25(12-10-24)18-5-7-22-8-6-18;1-12-10-24-15-4-3-13(7-14(15)20(2)17(12)23)8-21-5-6-22-16(9-21)18-11-19-22;1-12-11-21-15-7-6-13(8-9-17(2,3)20-5)10-14(15)18(4)16(12)19;1-12-11-20-15-7-6-13(8-9-17(2,3)4)10-14(15)18(5)16(12)19;1-11-10-20-14-6-5-12(7-8-16(2,3)19)9-13(14)17(4)15(11)18;1-12-11-20-15-8-7-13(6-4-3-5-9-18)10-14(15)17(2)16(12)19;1-10-9-19-14-7-6-12(5-4-11(2)17)8-13(14)16(3)15(10)18;1-9-8-19-12-5-3-10(4-6-13(15)17)7-11(12)16(2)14(9)18/h3-8,13,16H,9-12,14-15H2,1-2H3;3-4,7,11-12H,5-6,8-10H2,1-2H3;6-7,10,12H,11H2,1-5H3;6-7,10,12H,11H2,1-5H3;5-6,9,11,19H,10H2,1-4H3;7-8,10,12,18H,3,5,9,11H2,1-2H3;4-8,10H,9H2,1-3H3;3-7,9H,8H2,1-2H3,(H2,15,17)/b;;;;;;5-4+;6-4+/t16-;3*12-;11-;12-;10-;9-/m00000000/s1
InChIKeyLGQTVXMIPQFZKI-LTBRYHDRSA-N
XLogP16.27
TPSA399.49 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002318.83
LogP ≤ 516.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-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 (3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 159345365) is (3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is CC(=O)/C=C/c1ccc2c(c1)N(C)C(=O)[C@@H](C)CO2.COC(C)(C)C#Cc1ccc2c(c1)N(C)C(=O)[C@@H](C)CO2.C[C@H]1COc2ccc(/C=C/C(N)=O)cc2N(C)C1=O.C[C@H]1COc2ccc(C#CC(C)(C)C)cc2N(C)C1=O.C[C@H]1COc2ccc(C#CC(C)(C)O)cc2N(C)C1=O.C[C@H]1COc2ccc(C#CCCCO)cc2N(C)C1=O.C[C@H]1COc2ccc(CN3CCN(c4ccncc4)CC3)cc2N(C)C1=O.C[C@H]1COc2ccc(CN3CCn4ncnc4C3)cc2N(C)C1=O.
What is the InChIKey of (3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is LGQTVXMIPQFZKI-LTBRYHDRSA-N. The full InChI is InChI=1S/C21H26N4O2.C17H21N5O2.C17H21NO3.C17H21NO2.2C16H19NO3.C15H17NO3.C14H16N2O3/c1-16-15-27-20-4-3-17(13-19(20)23(2)21(16)26)14-24-9-11-25(12-10-24)18-5-7-22-8-6-18;1-12-10-24-15-4-3-13(7-14(15)20(2)17(12)23)8-21-5-6-22-16(9-21)18-11-19-22;1-12-11-21-15-7-6-13(8-9-17(2,3)20-5)10-14(15)18(4)16(12)19;1-12-11-20-15-7-6-13(8-9-17(2,3)4)10-14(15)18(5)16(12)19;1-11-10-20-14-6-5-12(7-8-16(2,3)19)9-13(14)17(4)15(11)18;1-12-11-20-15-8-7-13(6-4-3-5-9-18)10-14(15)17(2)16(12)19;1-10-9-19-14-7-6-12(5-4-11(2)17)8-13(14)16(3)15(10)18;1-9-8-19-12-5-3-10(4-6-13(15)17)7-11(12)16(2)14(9)18/h3-8,13,16H,9-12,14-15H2,1-2H3;3-4,7,11-12H,5-6,8-10H2,1-2H3;6-7,10,12H,11H2,1-5H3;6-7,10,12H,11H2,1-5H3;5-6,9,11,19H,10H2,1-4H3;7-8,10,12,18H,3,5,9,11H2,1-2H3;4-8,10H,9H2,1-3H3;3-7,9H,8H2,1-2H3,(H2,15,17)/b;;;;;;5-4+;6-4+/t16-;3*12-;11-;12-;10-;9-/m00000000/s1.
What are the key properties of (3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 2318.83 g/mol, XLogP of 16.27, 12 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 159345365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).