[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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde

C91H94BClF6N14O20 — CID 158577110

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methane;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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde (PubChem CID 158577110) has the molecular formula C91H94BClF6N14O20 and a molecular weight of 1864.08 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methane;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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde
• PubChem CID: 158577110
• Molecular Formula: C91H94BClF6N14O20
• Molecular Weight: 1864.08 g/mol
• Exact Mass: 1862.65
• 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde
• SMILES: C.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(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/C27H30BF2NO6.C26H22F2N4O6.C26H24F2N4O4.C5H4ClN3O2.C5H6N2O.CH4O.CH4/c1-15(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;/h10-13,16H,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;1H4
• InChIKey: HSUJLWUMIJJVDV-UHFFFAOYSA-N
• XLogP: 14.61
• TPSA: 470.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1864.08
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methane;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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde (CID 158577110) 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methane;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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methane;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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde is C.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(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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde?

The InChIKey is HSUJLWUMIJJVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BF2NO6.C26H22F2N4O6.C26H24F2N4O4.C5H4ClN3O2.C5H6N2O.CH4O.CH4/c1-15(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;/h10-13,16H,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;1H4.

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methane;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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde has a molecular weight of 1864.08 g/mol, XLogP of 14.61, 18 rotatable bonds, 5 hydrogen bond donors, and 29 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 158577110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).