lithium;8-cyclopropyl-4-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;4-formylbenzoic acid;4-(morpholine-4-carbonyl)benzaldehyde;oxane;hydroxide

C124H121F3LiN15O21 — CID 161079787

About lithium;8-cyclopropyl-4-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;4-formylbenzoic acid;4-(morpholine-4-carbonyl)benzaldehyde;oxane;hydroxide

lithium;8-cyclopropyl-4-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;4-formylbenzoic acid;4-(morpholine-4-carbonyl)benzaldehyde;oxane;hydroxide (PubChem CID 161079787) has the molecular formula C124H121F3LiN15O21 and a molecular weight of 2221.35 g/mol. Its IUPAC name is lithium;8-cyclopropyl-4-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;4-formylbenzoic acid;4-(morpholine-4-carbonyl)benzaldehyde;oxane;hydroxide.

Molecular Properties

• Compound Name: lithium;8-cyclopropyl-4-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;4-formylbenzoic acid;4-(morpholine-4-carbonyl)benzaldehyde;oxane;hydroxide
• PubChem CID: 161079787
• Molecular Formula: C124H121F3LiN15O21
• Molecular Weight: 2221.35 g/mol
• Exact Mass: 2219.90
• IUPAC Name: lithium;8-cyclopropyl-4-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;4-formylbenzoic acid;4-(morpholine-4-carbonyl)benzaldehyde;oxane;hydroxide
• SMILES: C1CCOCC1.CC(=O)OCc1c(-c2ccnc3nc(-c4ccc(C(=O)N5CCOCC5)cc4)[nH]c23)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CCc1c(-c2ccnc(N)c2N)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.O=C(c1ccc(-c2nc3nccc(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c3[nH]2)cc1)N1CCOCC1.O=Cc1ccc(C(=O)N2CCOCC2)cc1.O=Cc1ccc(C(=O)O)cc1.[Li+].[OH-]
• InChI: InChI=1S/C38H34FN5O6.C36H32FN5O5.C25H25FN4O2.C12H13NO3.C8H6O3.C5H10O.Li.H2O/c1-22(45)50-21-29-27(3-2-4-31(29)44-15-18-49-32-20-26(23-5-6-23)19-30(39)33(32)38(44)47)28-11-12-40-36-34(28)41-35(42-36)24-7-9-25(10-8-24)37(46)43-13-16-48-17-14-43;37-28-18-24(21-4-5-21)19-30-31(28)36(45)42(14-17-47-30)29-3-1-2-25(27(29)20-43)26-10-11-38-34-32(26)39-33(40-34)22-6-8-23(9-7-22)35(44)41-12-15-46-16-13-41;1-2-16-17(18-8-9-29-24(28)23(18)27)4-3-5-20(16)30-10-11-32-21-13-15(14-6-7-14)12-19(26)22(21)25(30)31;14-9-10-1-3-11(4-2-10)12(15)13-5-7-16-8-6-13;9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-6-5-3-1;;/h2-4,7-12,19-20,23H,5-6,13-18,21H2,1H3,(H,40,41,42);1-3,6-11,18-19,21,43H,4-5,12-17,20H2,(H,38,39,40);3-5,8-9,12-14H,2,6-7,10-11,27H2,1H3,(H2,28,29);1-4,9H,5-8H2;1-5H,(H,10,11);1-5H2;;1H2/q;;;;;;+1;/p-1
• InChIKey: UFTLARKTSDBBDA-UHFFFAOYSA-M
• XLogP: 15.91
• TPSA: 482.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2221.35
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;8-cyclopropyl-4-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;4-formylbenzoic acid;4-(morpholine-4-carbonyl)benzaldehyde;oxane;hydroxide?

The IUPAC name of lithium;8-cyclopropyl-4-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;4-formylbenzoic acid;4-(morpholine-4-carbonyl)benzaldehyde;oxane;hydroxide (CID 161079787) is lithium;8-cyclopropyl-4-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;4-formylbenzoic acid;4-(morpholine-4-carbonyl)benzaldehyde;oxane;hydroxide.

What is the SMILES notation for lithium;8-cyclopropyl-4-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;4-formylbenzoic acid;4-(morpholine-4-carbonyl)benzaldehyde;oxane;hydroxide?

The canonical SMILES for lithium;8-cyclopropyl-4-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;4-formylbenzoic acid;4-(morpholine-4-carbonyl)benzaldehyde;oxane;hydroxide is C1CCOCC1.CC(=O)OCc1c(-c2ccnc3nc(-c4ccc(C(=O)N5CCOCC5)cc4)[nH]c23)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CCc1c(-c2ccnc(N)c2N)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.O=C(c1ccc(-c2nc3nccc(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c3[nH]2)cc1)N1CCOCC1.O=Cc1ccc(C(=O)N2CCOCC2)cc1.O=Cc1ccc(C(=O)O)cc1.[Li+].[OH-].

What is the InChIKey of lithium;8-cyclopropyl-4-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;4-formylbenzoic acid;4-(morpholine-4-carbonyl)benzaldehyde;oxane;hydroxide?

The InChIKey is UFTLARKTSDBBDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H34FN5O6.C36H32FN5O5.C25H25FN4O2.C12H13NO3.C8H6O3.C5H10O.Li.H2O/c1-22(45)50-21-29-27(3-2-4-31(29)44-15-18-49-32-20-26(23-5-6-23)19-30(39)33(32)38(44)47)28-11-12-40-36-34(28)41-35(42-36)24-7-9-25(10-8-24)37(46)43-13-16-48-17-14-43;37-28-18-24(21-4-5-21)19-30-31(28)36(45)42(14-17-47-30)29-3-1-2-25(27(29)20-43)26-10-11-38-34-32(26)39-33(40-34)22-6-8-23(9-7-22)35(44)41-12-15-46-16-13-41;1-2-16-17(18-8-9-29-24(28)23(18)27)4-3-5-20(16)30-10-11-32-21-13-15(14-6-7-14)12-19(26)22(21)25(30)31;14-9-10-1-3-11(4-2-10)12(15)13-5-7-16-8-6-13;9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-6-5-3-1;;/h2-4,7-12,19-20,23H,5-6,13-18,21H2,1H3,(H,40,41,42);1-3,6-11,18-19,21,43H,4-5,12-17,20H2,(H,38,39,40);3-5,8-9,12-14H,2,6-7,10-11,27H2,1H3,(H2,28,29);1-4,9H,5-8H2;1-5H,(H,10,11);1-5H2;;1H2/q;;;;;;+1;/p-1.

What are the key properties of lithium;8-cyclopropyl-4-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;4-formylbenzoic acid;4-(morpholine-4-carbonyl)benzaldehyde;oxane;hydroxide?

lithium;8-cyclopropyl-4-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;4-formylbenzoic acid;4-(morpholine-4-carbonyl)benzaldehyde;oxane;hydroxide has a molecular weight of 2221.35 g/mol, XLogP of 15.91, 21 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;8-cyclopropyl-4-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate;4-formylbenzoic acid;4-(morpholine-4-carbonyl)benzaldehyde;oxane;hydroxide is sourced from PubChem (CID 161079787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).