(3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon

C41H36Cl2N8Ne2O7 — CID 158989350

IUPAC(3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon
SMILESC/C=C1/C(=O)c2ccc(Cl)cc2NC(=O)[C@@H]1C.C[C@H]1C(=O)Nc2cc(Cl)ccc2-c2nc(Nc3ccc(C(=O)O)cc3)ncc21.NC(N)=Nc1ccc(C(=O)O)cc1.[Ne].[Ne]
InChIInChI=1S/C20H15ClN4O3.C13H12ClNO2.C8H9N3O2.2Ne/c1-10-15-9-22-20(23-13-5-2-11(3-6-13)19(27)28)25-17(15)14-7-4-12(21)8-16(14)24-18(10)26;1-3-9-7(2)13(17)15-11-6-8(14)4-5-10(11)12(9)16;9-8(10)11-6-3-1-5(2-4-6)7(12)13;;/h2-10H,1H3,(H,24,26)(H,27,28)(H,22,23,25);3-7H,1-2H3,(H,15,17);1-4H,(H,12,13)(H4,9,10,11);;/b;9-3+;;;/t10-;7-;;;/m11.../s1
InChIKeyJPYWADQQOCGAQI-NZAVPVJNSA-N
MW864.05 g/mol
LogP7.64
Rot. Bonds5

About (3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon

(3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon (PubChem CID 158989350) has the molecular formula C41H36Cl2N8Ne2O7 and a molecular weight of 864.05 g/mol. Its IUPAC name is (3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon.

Molecular Properties

Compound Name(3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon
PubChem CID158989350
Molecular FormulaC41H36Cl2N8Ne2O7
Molecular Weight864.05 g/mol
Exact Mass862.19
IUPAC Name(3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon
SMILESC/C=C1/C(=O)c2ccc(Cl)cc2NC(=O)[C@@H]1C.C[C@H]1C(=O)Nc2cc(Cl)ccc2-c2nc(Nc3ccc(C(=O)O)cc3)ncc21.NC(N)=Nc1ccc(C(=O)O)cc1.[Ne].[Ne]
InChIInChI=1S/C20H15ClN4O3.C13H12ClNO2.C8H9N3O2.2Ne/c1-10-15-9-22-20(23-13-5-2-11(3-6-13)19(27)28)25-17(15)14-7-4-12(21)8-16(14)24-18(10)26;1-3-9-7(2)13(17)15-11-6-8(14)4-5-10(11)12(9)16;9-8(10)11-6-3-1-5(2-4-6)7(12)13;;/h2-10H,1H3,(H,24,26)(H,27,28)(H,22,23,25);3-7H,1-2H3,(H,15,17);1-4H,(H,12,13)(H4,9,10,11);;/b;9-3+;;;/t10-;7-;;;/m11.../s1
InChIKeyJPYWADQQOCGAQI-NZAVPVJNSA-N
XLogP7.64
TPSA252.08 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.05
LogP ≤ 57.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon?
The IUPAC name of (3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon (CID 158989350) is (3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon.
What is the SMILES notation for (3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon?
The canonical SMILES for (3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon is C/C=C1/C(=O)c2ccc(Cl)cc2NC(=O)[C@@H]1C.C[C@H]1C(=O)Nc2cc(Cl)ccc2-c2nc(Nc3ccc(C(=O)O)cc3)ncc21.NC(N)=Nc1ccc(C(=O)O)cc1.[Ne].[Ne].
What is the InChIKey of (3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon?
The InChIKey is JPYWADQQOCGAQI-NZAVPVJNSA-N. The full InChI is InChI=1S/C20H15ClN4O3.C13H12ClNO2.C8H9N3O2.2Ne/c1-10-15-9-22-20(23-13-5-2-11(3-6-13)19(27)28)25-17(15)14-7-4-12(21)8-16(14)24-18(10)26;1-3-9-7(2)13(17)15-11-6-8(14)4-5-10(11)12(9)16;9-8(10)11-6-3-1-5(2-4-6)7(12)13;;/h2-10H,1H3,(H,24,26)(H,27,28)(H,22,23,25);3-7H,1-2H3,(H,15,17);1-4H,(H,12,13)(H4,9,10,11);;/b;9-3+;;;/t10-;7-;;;/m11.../s1.
What are the key properties of (3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon?
(3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon has a molecular weight of 864.05 g/mol, XLogP of 7.64, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon is sourced from PubChem (CID 158989350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).