lithium;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;dioxomanganese;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate;methyl 5-methylpyridine-2-carboxylate;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbaldehyde;[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methanol;hydroxide

C122H148BrF2LiMnN24O19 — CID 158809580

About lithium;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;dioxomanganese;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate;methyl 5-methylpyridine-2-carboxylate;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbaldehyde;[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methanol;hydroxide

lithium;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;dioxomanganese;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate;methyl 5-methylpyridine-2-carboxylate;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbaldehyde;[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methanol;hydroxide (PubChem CID 158809580) has the molecular formula C122H148BrF2LiMnN24O19 and a molecular weight of 2434.45 g/mol. Its IUPAC name is lithium;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;dioxomanganese;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate;methyl 5-methylpyridine-2-carboxylate;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbaldehyde;[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methanol;hydroxide.

Molecular Properties

• Compound Name: lithium;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;dioxomanganese;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate;methyl 5-methylpyridine-2-carboxylate;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbaldehyde;[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methanol;hydroxide
• PubChem CID: 158809580
• Molecular Formula: C122H148BrF2LiMnN24O19
• Molecular Weight: 2434.45 g/mol
• Exact Mass: 2432.00
• IUPAC Name: lithium;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;dioxomanganese;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate;methyl 5-methylpyridine-2-carboxylate;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbaldehyde;[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methanol;hydroxide
• SMILES: CC(=O)OCc1c(-c2ccnc(N)c2N)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(-c2ccnc3nc(-c4ccc(CN5CCN(C)CC5)cn4)[nH]c23)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CN1CCN(Cc2ccc(C=O)nc2)CC1.CN1CCN(Cc2ccc(CO)nc2)CC1.CN1CCNCC1.COC(=O)c1ccc(C)cn1.COC(=O)c1ccc(CBr)cn1.COC(=O)c1ccc(CN2CCN(C)CC2)cn1.O=[Mn]=O.[Li+].[OH-]
• InChI: InChI=1S/C38H38FN7O4.C26H25FN4O4.C13H19N3O2.C12H19N3O.C12H17N3O.C8H8BrNO2.C8H9NO2.C5H12N2.Li.Mn.H2O.2O/c1-23(47)50-22-29-27(4-3-5-32(29)46-16-17-49-33-19-26(25-7-8-25)18-30(39)34(33)38(46)48)28-10-11-40-37-35(28)42-36(43-37)31-9-6-24(20-41-31)21-45-14-12-44(2)13-15-45;1-14(32)35-13-19-17(18-7-8-30-25(29)24(18)28)3-2-4-21(19)31-9-10-34-22-12-16(15-5-6-15)11-20(27)23(22)26(31)33;1-15-5-7-16(8-6-15)10-11-3-4-12(14-9-11)13(17)18-2;2*1-14-4-6-15(7-5-14)9-11-2-3-12(10-16)13-8-11;1-12-8(11)7-3-2-6(4-9)5-10-7;1-6-3-4-7(9-5-6)8(10)11-2;1-7-4-2-6-3-5-7;;;;;/h3-6,9-11,18-20,25H,7-8,12-17,21-22H2,1-2H3,(H,40,42,43);2-4,7-8,11-12,15H,5-6,9-10,13,28H2,1H3,(H2,29,30);3-4,9H,5-8,10H2,1-2H3;2-3,8,16H,4-7,9-10H2,1H3;2-3,8,10H,4-7,9H2,1H3;2-3,5H,4H2,1H3;3-5H,1-2H3;6H,2-5H2,1H3;;;1H2;;/q;;;;;;;;+1;;;;/p-1
• InChIKey: XEOBFVFYIVUSNS-UHFFFAOYSA-M
• XLogP: 10.21
• TPSA: 517.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 25
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2434.45
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;dioxomanganese;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate;methyl 5-methylpyridine-2-carboxylate;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbaldehyde;[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methanol;hydroxide?

The IUPAC name of lithium;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;dioxomanganese;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate;methyl 5-methylpyridine-2-carboxylate;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbaldehyde;[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methanol;hydroxide (CID 158809580) is lithium;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;dioxomanganese;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate;methyl 5-methylpyridine-2-carboxylate;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbaldehyde;[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methanol;hydroxide.

What is the SMILES notation for lithium;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;dioxomanganese;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate;methyl 5-methylpyridine-2-carboxylate;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbaldehyde;[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methanol;hydroxide?

The canonical SMILES for lithium;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;dioxomanganese;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate;methyl 5-methylpyridine-2-carboxylate;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbaldehyde;[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methanol;hydroxide is CC(=O)OCc1c(-c2ccnc(N)c2N)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(-c2ccnc3nc(-c4ccc(CN5CCN(C)CC5)cn4)[nH]c23)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CN1CCN(Cc2ccc(C=O)nc2)CC1.CN1CCN(Cc2ccc(CO)nc2)CC1.CN1CCNCC1.COC(=O)c1ccc(C)cn1.COC(=O)c1ccc(CBr)cn1.COC(=O)c1ccc(CN2CCN(C)CC2)cn1.O=[Mn]=O.[Li+].[OH-].

What is the InChIKey of lithium;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;dioxomanganese;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate;methyl 5-methylpyridine-2-carboxylate;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbaldehyde;[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methanol;hydroxide?

The InChIKey is XEOBFVFYIVUSNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H38FN7O4.C26H25FN4O4.C13H19N3O2.C12H19N3O.C12H17N3O.C8H8BrNO2.C8H9NO2.C5H12N2.Li.Mn.H2O.2O/c1-23(47)50-22-29-27(4-3-5-32(29)46-16-17-49-33-19-26(25-7-8-25)18-30(39)34(33)38(46)48)28-10-11-40-37-35(28)42-36(43-37)31-9-6-24(20-41-31)21-45-14-12-44(2)13-15-45;1-14(32)35-13-19-17(18-7-8-30-25(29)24(18)28)3-2-4-21(19)31-9-10-34-22-12-16(15-5-6-15)11-20(27)23(22)26(31)33;1-15-5-7-16(8-6-15)10-11-3-4-12(14-9-11)13(17)18-2;2*1-14-4-6-15(7-5-14)9-11-2-3-12(10-16)13-8-11;1-12-8(11)7-3-2-6(4-9)5-10-7;1-6-3-4-7(9-5-6)8(10)11-2;1-7-4-2-6-3-5-7;;;;;/h3-6,9-11,18-20,25H,7-8,12-17,21-22H2,1-2H3,(H,40,42,43);2-4,7-8,11-12,15H,5-6,9-10,13,28H2,1H3,(H2,29,30);3-4,9H,5-8,10H2,1-2H3;2-3,8,16H,4-7,9-10H2,1H3;2-3,8,10H,4-7,9H2,1H3;2-3,5H,4H2,1H3;3-5H,1-2H3;6H,2-5H2,1H3;;;1H2;;/q;;;;;;;;+1;;;;/p-1.

What are the key properties of lithium;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;dioxomanganese;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate;methyl 5-methylpyridine-2-carboxylate;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbaldehyde;[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methanol;hydroxide?

lithium;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;dioxomanganese;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate;methyl 5-methylpyridine-2-carboxylate;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbaldehyde;[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methanol;hydroxide has a molecular weight of 2434.45 g/mol, XLogP of 10.21, 25 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;dioxomanganese;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate;methyl 5-methylpyridine-2-carboxylate;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbaldehyde;[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methanol;hydroxide is sourced from PubChem (CID 158809580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).