1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate

C149H141Cl4FN12O24 — CID 157318734

About 1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate

1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 157318734) has the molecular formula C149H141Cl4FN12O24 and a molecular weight of 2644.64 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 157318734
• Molecular Formula: C149H141Cl4FN12O24
• Molecular Weight: 2644.64 g/mol
• Exact Mass: 2640.89
• IUPAC Name: 1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
• SMILES: CC(C)OC(=O)N1CCC2(CC1)C(=O)N(C(c1ccccc1)c1ccccc1)C2c1ccccc1.COC(=O)c1ccc(N2C(=O)C3(CCN(C(=O)c4ccc5c(c4)OCCCO5)CC3)C2c2ccc(Cl)cc2)cc1.COc1cc(C(=O)N2CCC3(CC2)C(=O)N(c2cccc(F)c2)C3c2ccc(Cl)cc2)cc(OC)c1OC.N#Cc1ccc(N2C(=O)C3(CCN(C(=O)c4ccc5c(c4)OCCCO5)CC3)C2c2ccc(Cl)cc2)cc1.O=C(c1ccc2c(c1)OCCCO2)N1CCC2(CC1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C31H29ClN2O6.C30H26ClN3O4.C30H32N2O3.C29H28ClFN2O5.C29H26ClN3O6/c1-38-29(36)21-5-10-24(11-6-21)34-27(20-3-8-23(32)9-4-20)31(30(34)37)13-15-33(16-14-31)28(35)22-7-12-25-26(19-22)40-18-2-17-39-25;31-23-7-4-21(5-8-23)27-30(29(36)34(27)24-9-2-20(19-32)3-10-24)12-14-33(15-13-30)28(35)22-6-11-25-26(18-22)38-17-1-16-37-25;1-22(2)35-29(34)31-20-18-30(19-21-31)27(25-16-10-5-11-17-25)32(28(30)33)26(23-12-6-3-7-13-23)24-14-8-4-9-15-24;1-36-23-15-19(16-24(37-2)25(23)38-3)27(34)32-13-11-29(12-14-32)26(18-7-9-20(30)10-8-18)33(28(29)35)22-6-4-5-21(31)17-22;30-21-5-2-19(3-6-21)26-29(28(35)32(26)22-7-9-23(10-8-22)33(36)37)12-14-31(15-13-29)27(34)20-4-11-24-25(18-20)39-17-1-16-38-24/h3-12,19,27H,2,13-18H2,1H3;2-11,18,27H,1,12-17H2;3-17,22,26-27H,18-21H2,1-2H3;4-10,15-17,26H,11-14H2,1-3H3;2-11,18,26H,1,12-17H2
• InChIKey: BDXIJYKCOMVZSW-UHFFFAOYSA-N
• XLogP: 27.60
• TPSA: 388.63 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2644.64
LogP ≤ 5	27.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'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 1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of 1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 157318734) is 1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for 1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for 1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)OC(=O)N1CCC2(CC1)C(=O)N(C(c1ccccc1)c1ccccc1)C2c1ccccc1.COC(=O)c1ccc(N2C(=O)C3(CCN(C(=O)c4ccc5c(c4)OCCCO5)CC3)C2c2ccc(Cl)cc2)cc1.COc1cc(C(=O)N2CCC3(CC2)C(=O)N(c2cccc(F)c2)C3c2ccc(Cl)cc2)cc(OC)c1OC.N#Cc1ccc(N2C(=O)C3(CCN(C(=O)c4ccc5c(c4)OCCCO5)CC3)C2c2ccc(Cl)cc2)cc1.O=C(c1ccc2c(c1)OCCCO2)N1CCC2(CC1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The InChIKey is BDXIJYKCOMVZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O6.C30H26ClN3O4.C30H32N2O3.C29H28ClFN2O5.C29H26ClN3O6/c1-38-29(36)21-5-10-24(11-6-21)34-27(20-3-8-23(32)9-4-20)31(30(34)37)13-15-33(16-14-31)28(35)22-7-12-25-26(19-22)40-18-2-17-39-25;31-23-7-4-21(5-8-23)27-30(29(36)34(27)24-9-2-20(19-32)3-10-24)12-14-33(15-13-30)28(35)22-6-11-25-26(18-22)38-17-1-16-37-25;1-22(2)35-29(34)31-20-18-30(19-21-31)27(25-16-10-5-11-17-25)32(28(30)33)26(23-12-6-3-7-13-23)24-14-8-4-9-15-24;1-36-23-15-19(16-24(37-2)25(23)38-3)27(34)32-13-11-29(12-14-32)26(18-7-9-20(30)10-8-18)33(28(29)35)22-6-4-5-21(31)17-22;30-21-5-2-19(3-6-21)26-29(28(35)32(26)22-7-9-23(10-8-22)33(36)37)12-14-31(15-13-29)27(34)20-4-11-24-25(18-20)39-17-1-16-38-24/h3-12,19,27H,2,13-18H2,1H3;2-11,18,27H,1,12-17H2;3-17,22,26-27H,18-21H2,1-2H3;4-10,15-17,26H,11-14H2,1-3H3;2-11,18,26H,1,12-17H2.

What are the key properties of 1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate?

1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 2644.64 g/mol, XLogP of 27.60, 22 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 157318734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).