3-amino-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;3-ethynyloxetan-3-ol;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-[1-(4-phenoxy-2-pyridinyl)ethylamino]-2,3-dihydro-1,5-benzoxazepin-4-one;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;methane;4-phenoxypyridine-2-carboxylic acid

C129H137BrN10O20 — CID 157083137

About 3-amino-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;3-ethynyloxetan-3-ol;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-[1-(4-phenoxy-2-pyridinyl)ethylamino]-2,3-dihydro-1,5-benzoxazepin-4-one;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;methane;4-phenoxypyridine-2-carboxylic acid

3-amino-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;3-ethynyloxetan-3-ol;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-[1-(4-phenoxy-2-pyridinyl)ethylamino]-2,3-dihydro-1,5-benzoxazepin-4-one;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;methane;4-phenoxypyridine-2-carboxylic acid (PubChem CID 157083137) has the molecular formula C129H137BrN10O20 and a molecular weight of 2227.47 g/mol. Its IUPAC name is 3-amino-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;3-ethynyloxetan-3-ol;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-[1-(4-phenoxy-2-pyridinyl)ethylamino]-2,3-dihydro-1,5-benzoxazepin-4-one;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;methane;4-phenoxypyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;3-ethynyloxetan-3-ol;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-[1-(4-phenoxy-2-pyridinyl)ethylamino]-2,3-dihydro-1,5-benzoxazepin-4-one;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;methane;4-phenoxypyridine-2-carboxylic acid
• PubChem CID: 157083137
• Molecular Formula: C129H137BrN10O20
• Molecular Weight: 2227.47 g/mol
• Exact Mass: 2224.92
• IUPAC Name: 3-amino-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;3-ethynyloxetan-3-ol;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-[1-(4-phenoxy-2-pyridinyl)ethylamino]-2,3-dihydro-1,5-benzoxazepin-4-one;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;methane;4-phenoxypyridine-2-carboxylic acid
• SMILES: C.C.C.C.C.C.C#CC1(O)COC1.CC(NC1COc2ccc(C#CC3(O)COC3)cc2N(C)C1=O)c1cc(Oc2ccccc2)ccn1.CN1C(=O)C(N)COc2ccc(C#CC3(O)COC3)cc21.CN1C(=O)C(NC(c2ccccc2)(c2ccccc2)c2ccccc2)COc2ccc(Br)cc21.CN1C(=O)C(NC(c2ccccc2)(c2ccccc2)c2ccccc2)COc2ccc(C#CC3(O)COC3)cc21.O=C(O)c1cc(Oc2ccccc2)ccn1
• InChI: InChI=1S/C34H30N2O4.C29H25BrN2O2.C28H27N3O5.C15H16N2O4.C12H9NO3.C5H6O2.6CH4/c1-36-30-21-25(19-20-33(38)23-39-24-33)17-18-31(30)40-22-29(32(36)37)35-34(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28;1-32-26-19-24(30)17-18-27(26)34-20-25(28(32)33)31-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-19(23-15-22(11-13-29-23)36-21-6-4-3-5-7-21)30-24-16-35-26-9-8-20(10-12-28(33)17-34-18-28)14-25(26)31(2)27(24)32;1-17-12-6-10(4-5-15(19)8-20-9-15)2-3-13(12)21-7-11(16)14(17)18;14-12(15)11-8-10(6-7-13-11)16-9-4-2-1-3-5-9;1-2-5(6)3-7-4-5;;;;;;/h2-18,21,29,35,38H,22-24H2,1H3;2-19,25,31H,20H2,1H3;3-9,11,13-15,19,24,30,33H,16-18H2,1-2H3;2-3,6,11,19H,7-9,16H2,1H3;1-8H,(H,14,15);1,6H,3-4H2;6*1H4
• InChIKey: ADTZGEYYVNSTEY-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 379.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2227.47
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;3-ethynyloxetan-3-ol;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-[1-(4-phenoxy-2-pyridinyl)ethylamino]-2,3-dihydro-1,5-benzoxazepin-4-one;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;methane;4-phenoxypyridine-2-carboxylic acid?

The IUPAC name of 3-amino-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;3-ethynyloxetan-3-ol;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-[1-(4-phenoxy-2-pyridinyl)ethylamino]-2,3-dihydro-1,5-benzoxazepin-4-one;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;methane;4-phenoxypyridine-2-carboxylic acid (CID 157083137) is 3-amino-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;3-ethynyloxetan-3-ol;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-[1-(4-phenoxy-2-pyridinyl)ethylamino]-2,3-dihydro-1,5-benzoxazepin-4-one;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;methane;4-phenoxypyridine-2-carboxylic acid.

What is the SMILES notation for 3-amino-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;3-ethynyloxetan-3-ol;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-[1-(4-phenoxy-2-pyridinyl)ethylamino]-2,3-dihydro-1,5-benzoxazepin-4-one;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;methane;4-phenoxypyridine-2-carboxylic acid?

The canonical SMILES for 3-amino-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;3-ethynyloxetan-3-ol;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-[1-(4-phenoxy-2-pyridinyl)ethylamino]-2,3-dihydro-1,5-benzoxazepin-4-one;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;methane;4-phenoxypyridine-2-carboxylic acid is C.C.C.C.C.C.C#CC1(O)COC1.CC(NC1COc2ccc(C#CC3(O)COC3)cc2N(C)C1=O)c1cc(Oc2ccccc2)ccn1.CN1C(=O)C(N)COc2ccc(C#CC3(O)COC3)cc21.CN1C(=O)C(NC(c2ccccc2)(c2ccccc2)c2ccccc2)COc2ccc(Br)cc21.CN1C(=O)C(NC(c2ccccc2)(c2ccccc2)c2ccccc2)COc2ccc(C#CC3(O)COC3)cc21.O=C(O)c1cc(Oc2ccccc2)ccn1.

What is the InChIKey of 3-amino-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;3-ethynyloxetan-3-ol;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-[1-(4-phenoxy-2-pyridinyl)ethylamino]-2,3-dihydro-1,5-benzoxazepin-4-one;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;methane;4-phenoxypyridine-2-carboxylic acid?

The InChIKey is ADTZGEYYVNSTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O4.C29H25BrN2O2.C28H27N3O5.C15H16N2O4.C12H9NO3.C5H6O2.6CH4/c1-36-30-21-25(19-20-33(38)23-39-24-33)17-18-31(30)40-22-29(32(36)37)35-34(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28;1-32-26-19-24(30)17-18-27(26)34-20-25(28(32)33)31-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-19(23-15-22(11-13-29-23)36-21-6-4-3-5-7-21)30-24-16-35-26-9-8-20(10-12-28(33)17-34-18-28)14-25(26)31(2)27(24)32;1-17-12-6-10(4-5-15(19)8-20-9-15)2-3-13(12)21-7-11(16)14(17)18;14-12(15)11-8-10(6-7-13-11)16-9-4-2-1-3-5-9;1-2-5(6)3-7-4-5;;;;;;/h2-18,21,29,35,38H,22-24H2,1H3;2-19,25,31H,20H2,1H3;3-9,11,13-15,19,24,30,33H,16-18H2,1-2H3;2-3,6,11,19H,7-9,16H2,1H3;1-8H,(H,14,15);1,6H,3-4H2;6*1H4.

What are the key properties of 3-amino-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;3-ethynyloxetan-3-ol;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-[1-(4-phenoxy-2-pyridinyl)ethylamino]-2,3-dihydro-1,5-benzoxazepin-4-one;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;methane;4-phenoxypyridine-2-carboxylic acid?

3-amino-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;3-ethynyloxetan-3-ol;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-[1-(4-phenoxy-2-pyridinyl)ethylamino]-2,3-dihydro-1,5-benzoxazepin-4-one;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;methane;4-phenoxypyridine-2-carboxylic acid has a molecular weight of 2227.47 g/mol, XLogP of 18.17, 18 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;3-ethynyloxetan-3-ol;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-[1-(4-phenoxy-2-pyridinyl)ethylamino]-2,3-dihydro-1,5-benzoxazepin-4-one;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;methane;4-phenoxypyridine-2-carboxylic acid is sourced from PubChem (CID 157083137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).