lithium;[2-(2-amino-3-nitro-4-pyridinyl)-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;8-cyclopropyl-6-fluoro-4-[[3-(hydroxymethyl)-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde;hydroxide

C124H127F4LiN22O20 — CID 157143846

About lithium;[2-(2-amino-3-nitro-4-pyridinyl)-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;8-cyclopropyl-6-fluoro-4-[[3-(hydroxymethyl)-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde;hydroxide

lithium;[2-(2-amino-3-nitro-4-pyridinyl)-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;8-cyclopropyl-6-fluoro-4-[[3-(hydroxymethyl)-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde;hydroxide (PubChem CID 157143846) has the molecular formula C124H127F4LiN22O20 and a molecular weight of 2328.45 g/mol. Its IUPAC name is lithium;[2-(2-amino-3-nitro-4-pyridinyl)-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;8-cyclopropyl-6-fluoro-4-[[3-(hydroxymethyl)-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde;hydroxide.

Molecular Properties

• Compound Name: lithium;[2-(2-amino-3-nitro-4-pyridinyl)-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;8-cyclopropyl-6-fluoro-4-[[3-(hydroxymethyl)-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde;hydroxide
• PubChem CID: 157143846
• Molecular Formula: C124H127F4LiN22O20
• Molecular Weight: 2328.45 g/mol
• Exact Mass: 2326.97
• IUPAC Name: lithium;[2-(2-amino-3-nitro-4-pyridinyl)-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;8-cyclopropyl-6-fluoro-4-[[3-(hydroxymethyl)-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde;hydroxide
• SMILES: C.C.CC(=O)OCc1cc(CN2CCOc3cc(C4CC4)cc(F)c3C2=O)ccc1-c1ccnc(N)c1N.CC(=O)OCc1cc(CN2CCOc3cc(C4CC4)cc(F)c3C2=O)ccc1-c1ccnc(N)c1[N+](=O)[O-].CC(=O)OCc1cc(CN2CCOc3cc(C4CC4)cc(F)c3C2=O)ccc1-c1ccnc2nc(-c3cnn(C)c3)[nH]c12.CO.Cn1cc(-c2nc3nccc(-c4ccc(CN5CCOc6cc(C7CC7)cc(F)c6C5=O)cc4CO)c3[nH]2)cn1.Cn1cc(C=O)cn1.[Li+].[OH-]
• InChI: InChI=1S/C32H29FN6O4.C30H27FN6O3.C27H25FN4O6.C27H27FN4O4.C5H6N2O.CH4O.2CH4.Li.H2O/c1-18(40)43-17-22-11-19(15-39-9-10-42-27-13-21(20-4-5-20)12-26(33)28(27)32(39)41)3-6-24(22)25-7-8-34-31-29(25)36-30(37-31)23-14-35-38(2)16-23;1-36-15-21(13-33-36)28-34-27-23(6-7-32-29(27)35-28)22-5-2-17(10-20(22)16-38)14-37-8-9-40-25-12-19(18-3-4-18)11-24(31)26(25)30(37)39;1-15(33)38-14-19-10-16(2-5-20(19)21-6-7-30-26(29)25(21)32(35)36)13-31-8-9-37-23-12-18(17-3-4-17)11-22(28)24(23)27(31)34;1-15(33)36-14-19-10-16(2-5-20(19)21-6-7-31-26(30)25(21)29)13-32-8-9-35-23-12-18(17-3-4-17)11-22(28)24(23)27(32)34;1-7-3-5(4-8)2-6-7;1-2;;;;/h3,6-8,11-14,16,20H,4-5,9-10,15,17H2,1-2H3,(H,34,36,37);2,5-7,10-13,15,18,38H,3-4,8-9,14,16H2,1H3,(H,32,34,35);2,5-7,10-12,17H,3-4,8-9,13-14H2,1H3,(H2,29,30);2,5-7,10-12,17H,3-4,8-9,13-14,29H2,1H3,(H2,30,31);2-4H,1H3;2H,1H3;2*1H4;;1H2/q;;;;;;;;+1;/p-1
• InChIKey: AKMIMYBVVKSYQL-UHFFFAOYSA-M
• XLogP: 16.03
• TPSA: 568.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2328.45
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 lithium;[2-(2-amino-3-nitro-4-pyridinyl)-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;8-cyclopropyl-6-fluoro-4-[[3-(hydroxymethyl)-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde;hydroxide?

The IUPAC name of lithium;[2-(2-amino-3-nitro-4-pyridinyl)-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;8-cyclopropyl-6-fluoro-4-[[3-(hydroxymethyl)-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde;hydroxide (CID 157143846) is lithium;[2-(2-amino-3-nitro-4-pyridinyl)-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;8-cyclopropyl-6-fluoro-4-[[3-(hydroxymethyl)-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde;hydroxide.

What is the SMILES notation for lithium;[2-(2-amino-3-nitro-4-pyridinyl)-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;8-cyclopropyl-6-fluoro-4-[[3-(hydroxymethyl)-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde;hydroxide?

The canonical SMILES for lithium;[2-(2-amino-3-nitro-4-pyridinyl)-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;8-cyclopropyl-6-fluoro-4-[[3-(hydroxymethyl)-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde;hydroxide is C.C.CC(=O)OCc1cc(CN2CCOc3cc(C4CC4)cc(F)c3C2=O)ccc1-c1ccnc(N)c1N.CC(=O)OCc1cc(CN2CCOc3cc(C4CC4)cc(F)c3C2=O)ccc1-c1ccnc(N)c1[N+](=O)[O-].CC(=O)OCc1cc(CN2CCOc3cc(C4CC4)cc(F)c3C2=O)ccc1-c1ccnc2nc(-c3cnn(C)c3)[nH]c12.CO.Cn1cc(-c2nc3nccc(-c4ccc(CN5CCOc6cc(C7CC7)cc(F)c6C5=O)cc4CO)c3[nH]2)cn1.Cn1cc(C=O)cn1.[Li+].[OH-].

What is the InChIKey of lithium;[2-(2-amino-3-nitro-4-pyridinyl)-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;8-cyclopropyl-6-fluoro-4-[[3-(hydroxymethyl)-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde;hydroxide?

The InChIKey is AKMIMYBVVKSYQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H29FN6O4.C30H27FN6O3.C27H25FN4O6.C27H27FN4O4.C5H6N2O.CH4O.2CH4.Li.H2O/c1-18(40)43-17-22-11-19(15-39-9-10-42-27-13-21(20-4-5-20)12-26(33)28(27)32(39)41)3-6-24(22)25-7-8-34-31-29(25)36-30(37-31)23-14-35-38(2)16-23;1-36-15-21(13-33-36)28-34-27-23(6-7-32-29(27)35-28)22-5-2-17(10-20(22)16-38)14-37-8-9-40-25-12-19(18-3-4-18)11-24(31)26(25)30(37)39;1-15(33)38-14-19-10-16(2-5-20(19)21-6-7-30-26(29)25(21)32(35)36)13-31-8-9-37-23-12-18(17-3-4-17)11-22(28)24(23)27(31)34;1-15(33)36-14-19-10-16(2-5-20(19)21-6-7-31-26(30)25(21)29)13-32-8-9-35-23-12-18(17-3-4-17)11-22(28)24(23)27(32)34;1-7-3-5(4-8)2-6-7;1-2;;;;/h3,6-8,11-14,16,20H,4-5,9-10,15,17H2,1-2H3,(H,34,36,37);2,5-7,10-13,15,18,38H,3-4,8-9,14,16H2,1H3,(H,32,34,35);2,5-7,10-12,17H,3-4,8-9,13-14H2,1H3,(H2,29,30);2,5-7,10-12,17H,3-4,8-9,13-14,29H2,1H3,(H2,30,31);2-4H,1H3;2H,1H3;2*1H4;;1H2/q;;;;;;;;+1;/p-1.

What are the key properties of lithium;[2-(2-amino-3-nitro-4-pyridinyl)-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;8-cyclopropyl-6-fluoro-4-[[3-(hydroxymethyl)-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde;hydroxide?

lithium;[2-(2-amino-3-nitro-4-pyridinyl)-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;8-cyclopropyl-6-fluoro-4-[[3-(hydroxymethyl)-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde;hydroxide has a molecular weight of 2328.45 g/mol, XLogP of 16.03, 27 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[2-(2-amino-3-nitro-4-pyridinyl)-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;8-cyclopropyl-6-fluoro-4-[[3-(hydroxymethyl)-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;methane;methanol;1-methylpyrazole-4-carbaldehyde;hydroxide is sourced from PubChem (CID 157143846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).