(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

C22H22ClN3O — CID 11428931

IUPAC(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
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ncc[nH]4)c3CC[C@@H]21
InChIInChI=1S/C22H22ClN3O/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/h2-4,8-9,11-12,19,21,27H,5-7,10H2,1H3,(H,24,25)/t19-,21+/m0/s1
InChIKeyHOIWSTLYFYMTIU-PZJWPPBQSA-N
MW379.89 g/mol
LogP4.37
Rot. Bonds1

About (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

(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 (PubChem CID 11428931) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11428931
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name(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
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ncc[nH]4)c3CC[C@@H]21
InChIInChI=1S/C22H22ClN3O/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/h2-4,8-9,11-12,19,21,27H,5-7,10H2,1H3,(H,24,25)/t19-,21+/m0/s1
InChIKeyHOIWSTLYFYMTIU-PZJWPPBQSA-N
XLogP4.37
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 11428931) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ncc[nH]4)c3CC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is HOIWSTLYFYMTIU-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H22ClN3O/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/h2-4,8-9,11-12,19,21,27H,5-7,10H2,1H3,(H,24,25)/t19-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 379.89 g/mol, XLogP of 4.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11428931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).