2-[(Z)-[7-(benzotriazol-1-yl)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane

C111H131Br2ClFN19O12 — CID 160794406

About 2-[(Z)-[7-(benzotriazol-1-yl)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane

2-[(Z)-[7-(benzotriazol-1-yl)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane (PubChem CID 160794406) has the molecular formula C111H131Br2ClFN19O12 and a molecular weight of 2137.65 g/mol. Its IUPAC name is 2-[(Z)-[7-(benzotriazol-1-yl)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane.

Molecular Properties

• Compound Name: 2-[(Z)-[7-(benzotriazol-1-yl)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane
• PubChem CID: 160794406
• Molecular Formula: C111H131Br2ClFN19O12
• Molecular Weight: 2137.65 g/mol
• Exact Mass: 2133.83
• IUPAC Name: 2-[(Z)-[7-(benzotriazol-1-yl)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane
• SMILES: C.Cc1c(/C=C2\C(=O)Nc3c2cc(F)cc3-n2nnc3ccccc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(Cl)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3cccc(Br)c32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2
• InChI: InChI=1S/C32H34FN7O3.2C26H31BrN4O3.C26H31ClN4O3.CH4/c1-19-26(34-25-9-7-13-39(32(43)29(19)25)18-21(41)17-38-11-5-2-6-12-38)16-23-22-14-20(33)15-28(30(22)35-31(23)42)40-27-10-4-3-8-24(27)36-37-40;1-16-22(13-18-24-19(27)7-5-8-21(24)29-25(18)33)28-20-9-6-12-31(26(34)23(16)20)15-17(32)14-30-10-3-2-4-11-30;2*1-16-23(13-20-19-12-17(27)7-8-21(19)29-25(20)33)28-22-6-5-11-31(26(34)24(16)22)15-18(32)14-30-9-3-2-4-10-30;/h3-4,8,10,14-16,21,34,41H,2,5-7,9,11-13,17-18H2,1H3,(H,35,42);5,7-8,13,17,28,32H,2-4,6,9-12,14-15H2,1H3,(H,29,33);2*7-8,12-13,18,28,32H,2-6,9-11,14-15H2,1H3,(H,29,33);1H4/b23-16-;18-13-;2*20-13-;/t21-;17-;2*18-;/m0000./s1
• InChIKey: SCGBVUOTYZNSIV-ZQPDCKFISA-N
• XLogP: 15.89
• TPSA: 385.39 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2137.65
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[7-(benzotriazol-1-yl)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane?

The IUPAC name of 2-[(Z)-[7-(benzotriazol-1-yl)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane (CID 160794406) is 2-[(Z)-[7-(benzotriazol-1-yl)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane.

What is the SMILES notation for 2-[(Z)-[7-(benzotriazol-1-yl)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane?

The canonical SMILES for 2-[(Z)-[7-(benzotriazol-1-yl)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane is C.Cc1c(/C=C2\C(=O)Nc3c2cc(F)cc3-n2nnc3ccccc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(Cl)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3cccc(Br)c32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2.

What is the InChIKey of 2-[(Z)-[7-(benzotriazol-1-yl)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane?

The InChIKey is SCGBVUOTYZNSIV-ZQPDCKFISA-N. The full InChI is InChI=1S/C32H34FN7O3.2C26H31BrN4O3.C26H31ClN4O3.CH4/c1-19-26(34-25-9-7-13-39(32(43)29(19)25)18-21(41)17-38-11-5-2-6-12-38)16-23-22-14-20(33)15-28(30(22)35-31(23)42)40-27-10-4-3-8-24(27)36-37-40;1-16-22(13-18-24-19(27)7-5-8-21(24)29-25(18)33)28-20-9-6-12-31(26(34)23(16)20)15-17(32)14-30-10-3-2-4-11-30;2*1-16-23(13-20-19-12-17(27)7-8-21(19)29-25(20)33)28-22-6-5-11-31(26(34)24(16)22)15-18(32)14-30-9-3-2-4-10-30;/h3-4,8,10,14-16,21,34,41H,2,5-7,9,11-13,17-18H2,1H3,(H,35,42);5,7-8,13,17,28,32H,2-4,6,9-12,14-15H2,1H3,(H,29,33);2*7-8,12-13,18,28,32H,2-6,9-11,14-15H2,1H3,(H,29,33);1H4/b23-16-;18-13-;2*20-13-;/t21-;17-;2*18-;/m0000./s1.

What are the key properties of 2-[(Z)-[7-(benzotriazol-1-yl)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane?

2-[(Z)-[7-(benzotriazol-1-yl)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane has a molecular weight of 2137.65 g/mol, XLogP of 15.89, 21 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[7-(benzotriazol-1-yl)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane is sourced from PubChem (CID 160794406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).