(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde

C44H44Cl2N4O5 — CID 158928678

IUPAC(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ncc[nH]4)c3CC[C@@H]21.CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(C=O)c3CC[C@@H]21.O=CC=O
InChIInChI=1S/C22H22ClN3O.C20H20ClNO2.C2H2O2/c1-26-10-7-13-11-18(23)20(27)12-17(13)21-15-3-2-4-16(22-24-8-9-25-22)14(15)5-6-19(21)26;1-22-8-7-12-9-17(21)19(24)10-16(12)20-15-4-2-3-13(11-23)14(15)5-6-18(20)22;3-1-2-4/h2-4,8-9,11-12,19,21,27H,5-7,10H2,1H3,(H,24,25);2-4,9-11,18,20,24H,5-8H2,1H3;1-2H/t19-,21+;18-,20+;/m00./s1
InChIKeyJITNMHJNZQNJOD-JNCNSLMFSA-N
MW779.77 g/mol
LogP7.55
Rot. Bonds3

About (6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde

(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde (PubChem CID 158928678) has the molecular formula C44H44Cl2N4O5 and a molecular weight of 779.77 g/mol. Its IUPAC name is (6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde.

Molecular Properties

Compound Name(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde
PubChem CID158928678
Molecular FormulaC44H44Cl2N4O5
Molecular Weight779.77 g/mol
Exact Mass778.27
IUPAC Name(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ncc[nH]4)c3CC[C@@H]21.CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(C=O)c3CC[C@@H]21.O=CC=O
InChIInChI=1S/C22H22ClN3O.C20H20ClNO2.C2H2O2/c1-26-10-7-13-11-18(23)20(27)12-17(13)21-15-3-2-4-16(22-24-8-9-25-22)14(15)5-6-19(21)26;1-22-8-7-12-9-17(21)19(24)10-16(12)20-15-4-2-3-13(11-23)14(15)5-6-18(20)22;3-1-2-4/h2-4,8-9,11-12,19,21,27H,5-7,10H2,1H3,(H,24,25);2-4,9-11,18,20,24H,5-8H2,1H3;1-2H/t19-,21+;18-,20+;/m00./s1
InChIKeyJITNMHJNZQNJOD-JNCNSLMFSA-N
XLogP7.55
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.77
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde?
The IUPAC name of (6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde (CID 158928678) is (6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde.
What is the SMILES notation for (6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde?
The canonical SMILES for (6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ncc[nH]4)c3CC[C@@H]21.CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(C=O)c3CC[C@@H]21.O=CC=O.
What is the InChIKey of (6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde?
The InChIKey is JITNMHJNZQNJOD-JNCNSLMFSA-N. The full InChI is InChI=1S/C22H22ClN3O.C20H20ClNO2.C2H2O2/c1-26-10-7-13-11-18(23)20(27)12-17(13)21-15-3-2-4-16(22-24-8-9-25-22)14(15)5-6-19(21)26;1-22-8-7-12-9-17(21)19(24)10-16(12)20-15-4-2-3-13(11-23)14(15)5-6-18(20)22;3-1-2-4/h2-4,8-9,11-12,19,21,27H,5-7,10H2,1H3,(H,24,25);2-4,9-11,18,20,24H,5-8H2,1H3;1-2H/t19-,21+;18-,20+;/m00./s1.
What are the key properties of (6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde?
(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde has a molecular weight of 779.77 g/mol, XLogP of 7.55, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde is sourced from PubChem (CID 158928678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).