[2-(2-amino-3-nitro-4-pyridinyl)-6-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluorophenyl]methyl acetate;4-chloro-3-nitropyridin-2-amine;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)-4-fluorophenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methanol;1-methylpyrazole-4-carbaldehyde

C121H116BClF8N20O24 — CID 158703164

About [2-(2-amino-3-nitro-4-pyridinyl)-6-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluorophenyl]methyl acetate;4-chloro-3-nitropyridin-2-amine;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)-4-fluorophenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methanol;1-methylpyrazole-4-carbaldehyde

[2-(2-amino-3-nitro-4-pyridinyl)-6-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluorophenyl]methyl acetate;4-chloro-3-nitropyridin-2-amine;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)-4-fluorophenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methanol;1-methylpyrazole-4-carbaldehyde (PubChem CID 158703164) has the molecular formula C121H116BClF8N20O24 and a molecular weight of 2432.62 g/mol. Its IUPAC name is [2-(2-amino-3-nitro-4-pyridinyl)-6-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluorophenyl]methyl acetate;4-chloro-3-nitropyridin-2-amine;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)-4-fluorophenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methanol;1-methylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: [2-(2-amino-3-nitro-4-pyridinyl)-6-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluorophenyl]methyl acetate;4-chloro-3-nitropyridin-2-amine;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)-4-fluorophenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methanol;1-methylpyrazole-4-carbaldehyde
• PubChem CID: 158703164
• Molecular Formula: C121H116BClF8N20O24
• Molecular Weight: 2432.62 g/mol
• Exact Mass: 2430.81
• IUPAC Name: [2-(2-amino-3-nitro-4-pyridinyl)-6-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluorophenyl]methyl acetate;4-chloro-3-nitropyridin-2-amine;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)-4-fluorophenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methanol;1-methylpyrazole-4-carbaldehyde
• SMILES: CC(=O)OCc1c(-c2ccnc(N)c2N)cc(F)cc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(-c2ccnc(N)c2[N+](=O)[O-])cc(F)cc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(-c2ccnc3nc(-c4cnn(C)c4)[nH]c23)cc(F)cc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cc(F)cc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CO.Cn1cc(C=O)cn1.Nc1nccc(Cl)c1[N+](=O)[O-]
• InChI: InChI=1S/C31H26F2N6O4.C27H30BF2NO6.C26H22F2N4O6.C26H24F2N4O4.C5H4ClN3O2.C5H6N2O.CH4O/c1-16(40)43-15-23-22(21-5-6-34-30-28(21)36-29(37-30)19-13-35-38(2)14-19)11-20(32)12-25(23)39-7-8-42-26-10-18(17-3-4-17)9-24(33)27(26)31(39)41;1-15(32)35-14-19-20(28-36-26(2,3)27(4,5)37-28)12-18(29)13-22(19)31-8-9-34-23-11-17(16-6-7-16)10-21(30)24(23)25(31)33;1-13(33)38-12-19-18(17-4-5-30-25(29)24(17)32(35)36)10-16(27)11-21(19)31-6-7-37-22-9-15(14-2-3-14)8-20(28)23(22)26(31)34;1-13(33)36-12-19-18(17-4-5-31-25(30)24(17)29)10-16(27)11-21(19)32-6-7-35-22-9-15(14-2-3-14)8-20(28)23(22)26(32)34;6-3-1-2-8-5(7)4(3)9(10)11;1-7-3-5(4-8)2-6-7;1-2/h5-6,9-14,17H,3-4,7-8,15H2,1-2H3,(H,34,36,37);10-13,16H,6-9,14H2,1-5H3;4-5,8-11,14H,2-3,6-7,12H2,1H3,(H2,29,30);4-5,8-11,14H,2-3,6-7,12,29H2,1H3,(H2,30,31);1-2H,(H2,7,8);2-4H,1H3;2H,1H3
• InChIKey: IHUKYBOKNUAMSG-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 585.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2432.62
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-3-nitro-4-pyridinyl)-6-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluorophenyl]methyl acetate;4-chloro-3-nitropyridin-2-amine;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)-4-fluorophenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methanol;1-methylpyrazole-4-carbaldehyde?

The IUPAC name of [2-(2-amino-3-nitro-4-pyridinyl)-6-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluorophenyl]methyl acetate;4-chloro-3-nitropyridin-2-amine;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)-4-fluorophenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methanol;1-methylpyrazole-4-carbaldehyde (CID 158703164) is [2-(2-amino-3-nitro-4-pyridinyl)-6-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluorophenyl]methyl acetate;4-chloro-3-nitropyridin-2-amine;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)-4-fluorophenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methanol;1-methylpyrazole-4-carbaldehyde.

What is the SMILES notation for [2-(2-amino-3-nitro-4-pyridinyl)-6-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluorophenyl]methyl acetate;4-chloro-3-nitropyridin-2-amine;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)-4-fluorophenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methanol;1-methylpyrazole-4-carbaldehyde?

The canonical SMILES for [2-(2-amino-3-nitro-4-pyridinyl)-6-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluorophenyl]methyl acetate;4-chloro-3-nitropyridin-2-amine;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)-4-fluorophenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methanol;1-methylpyrazole-4-carbaldehyde is CC(=O)OCc1c(-c2ccnc(N)c2N)cc(F)cc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(-c2ccnc(N)c2[N+](=O)[O-])cc(F)cc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(-c2ccnc3nc(-c4cnn(C)c4)[nH]c23)cc(F)cc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cc(F)cc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CO.Cn1cc(C=O)cn1.Nc1nccc(Cl)c1[N+](=O)[O-].

What is the InChIKey of [2-(2-amino-3-nitro-4-pyridinyl)-6-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluorophenyl]methyl acetate;4-chloro-3-nitropyridin-2-amine;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)-4-fluorophenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methanol;1-methylpyrazole-4-carbaldehyde?

The InChIKey is IHUKYBOKNUAMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N6O4.C27H30BF2NO6.C26H22F2N4O6.C26H24F2N4O4.C5H4ClN3O2.C5H6N2O.CH4O/c1-16(40)43-15-23-22(21-5-6-34-30-28(21)36-29(37-30)19-13-35-38(2)14-19)11-20(32)12-25(23)39-7-8-42-26-10-18(17-3-4-17)9-24(33)27(26)31(39)41;1-15(32)35-14-19-20(28-36-26(2,3)27(4,5)37-28)12-18(29)13-22(19)31-8-9-34-23-11-17(16-6-7-16)10-21(30)24(23)25(31)33;1-13(33)38-12-19-18(17-4-5-30-25(29)24(17)32(35)36)10-16(27)11-21(19)31-6-7-37-22-9-15(14-2-3-14)8-20(28)23(22)26(31)34;1-13(33)36-12-19-18(17-4-5-31-25(30)24(17)29)10-16(27)11-21(19)32-6-7-35-22-9-15(14-2-3-14)8-20(28)23(22)26(32)34;6-3-1-2-8-5(7)4(3)9(10)11;1-7-3-5(4-8)2-6-7;1-2/h5-6,9-14,17H,3-4,7-8,15H2,1-2H3,(H,34,36,37);10-13,16H,6-9,14H2,1-5H3;4-5,8-11,14H,2-3,6-7,12H2,1H3,(H2,29,30);4-5,8-11,14H,2-3,6-7,12,29H2,1H3,(H2,30,31);1-2H,(H2,7,8);2-4H,1H3;2H,1H3.

What are the key properties of [2-(2-amino-3-nitro-4-pyridinyl)-6-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluorophenyl]methyl acetate;4-chloro-3-nitropyridin-2-amine;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)-4-fluorophenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methanol;1-methylpyrazole-4-carbaldehyde?

[2-(2-amino-3-nitro-4-pyridinyl)-6-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluorophenyl]methyl acetate;4-chloro-3-nitropyridin-2-amine;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)-4-fluorophenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methanol;1-methylpyrazole-4-carbaldehyde has a molecular weight of 2432.62 g/mol, XLogP of 19.26, 24 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-amino-3-nitro-4-pyridinyl)-6-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluorophenyl]methyl acetate;4-chloro-3-nitropyridin-2-amine;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)-4-fluorophenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methanol;1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 158703164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).