lithium;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid;methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate;3-morpholin-4-ylpropan-1-amine;hydroxide

C87H99LiN16O14 — CID 158197201

About lithium;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid;methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate;3-morpholin-4-ylpropan-1-amine;hydroxide

lithium;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid;methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate;3-morpholin-4-ylpropan-1-amine;hydroxide (PubChem CID 158197201) has the molecular formula C87H99LiN16O14 and a molecular weight of 1599.79 g/mol. Its IUPAC name is lithium;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid;methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate;3-morpholin-4-ylpropan-1-amine;hydroxide.

Molecular Properties

• Compound Name: lithium;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid;methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate;3-morpholin-4-ylpropan-1-amine;hydroxide
• PubChem CID: 158197201
• Molecular Formula: C87H99LiN16O14
• Molecular Weight: 1599.79 g/mol
• Exact Mass: 1598.77
• IUPAC Name: lithium;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid;methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate;3-morpholin-4-ylpropan-1-amine;hydroxide
• SMILES: COC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)n1C.Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)NCCCN5CCOCC5)n3C)CCO4)cc2[nH]1.Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)O)n3C)CCO4)cc2[nH]1.NCCCN1CCOCC1.[Li+].[OH-]
• InChI: InChI=1S/C31H36N6O4.C25H24N4O4.C24H22N4O4.C7H16N2O.Li.H2O/c1-21-33-25-6-4-23(19-26(25)34-21)22-5-9-29-24(18-22)20-37(14-17-41-29)31(39)28-8-7-27(35(28)2)30(38)32-10-3-11-36-12-15-40-16-13-36;1-15-26-19-6-4-17(13-20(19)27-15)16-5-9-23-18(12-16)14-29(10-11-33-23)24(30)21-7-8-22(28(21)2)25(31)32-3;1-14-25-18-5-3-16(12-19(18)26-14)15-4-8-22-17(11-15)13-28(9-10-32-22)23(29)20-6-7-21(24(30)31)27(20)2;8-2-1-3-9-4-6-10-7-5-9;;/h4-9,18-19H,3,10-17,20H2,1-2H3,(H,32,38)(H,33,34);4-9,12-13H,10-11,14H2,1-3H3,(H,26,27);3-8,11-12H,9-10,13H2,1-2H3,(H,25,26)(H,30,31);1-8H2;;1H2/q;;;;+1;/p-1
• InChIKey: GAMFYJBLZYIWBG-UHFFFAOYSA-M
• XLogP: 7.17
• TPSA: 363.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1599.79
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid;methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate;3-morpholin-4-ylpropan-1-amine;hydroxide?

The IUPAC name of lithium;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid;methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate;3-morpholin-4-ylpropan-1-amine;hydroxide (CID 158197201) is lithium;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid;methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate;3-morpholin-4-ylpropan-1-amine;hydroxide.

What is the SMILES notation for lithium;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid;methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate;3-morpholin-4-ylpropan-1-amine;hydroxide?

The canonical SMILES for lithium;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid;methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate;3-morpholin-4-ylpropan-1-amine;hydroxide is COC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)n1C.Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)NCCCN5CCOCC5)n3C)CCO4)cc2[nH]1.Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)O)n3C)CCO4)cc2[nH]1.NCCCN1CCOCC1.[Li+].[OH-].

What is the InChIKey of lithium;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid;methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate;3-morpholin-4-ylpropan-1-amine;hydroxide?

The InChIKey is GAMFYJBLZYIWBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H36N6O4.C25H24N4O4.C24H22N4O4.C7H16N2O.Li.H2O/c1-21-33-25-6-4-23(19-26(25)34-21)22-5-9-29-24(18-22)20-37(14-17-41-29)31(39)28-8-7-27(35(28)2)30(38)32-10-3-11-36-12-15-40-16-13-36;1-15-26-19-6-4-17(13-20(19)27-15)16-5-9-23-18(12-16)14-29(10-11-33-23)24(30)21-7-8-22(28(21)2)25(31)32-3;1-14-25-18-5-3-16(12-19(18)26-14)15-4-8-22-17(11-15)13-28(9-10-32-22)23(29)20-6-7-21(24(30)31)27(20)2;8-2-1-3-9-4-6-10-7-5-9;;/h4-9,18-19H,3,10-17,20H2,1-2H3,(H,32,38)(H,33,34);4-9,12-13H,10-11,14H2,1-3H3,(H,26,27);3-8,11-12H,9-10,13H2,1-2H3,(H,25,26)(H,30,31);1-8H2;;1H2/q;;;;+1;/p-1.

What are the key properties of lithium;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid;methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate;3-morpholin-4-ylpropan-1-amine;hydroxide?

lithium;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid;methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate;3-morpholin-4-ylpropan-1-amine;hydroxide has a molecular weight of 1599.79 g/mol, XLogP of 7.17, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide;1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid;methyl 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate;3-morpholin-4-ylpropan-1-amine;hydroxide is sourced from PubChem (CID 158197201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).