bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole

C48H51Cl2N3O3S — CID 159472445

IUPACbis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole
SMILESCC=O.CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21.CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21.Cc1nc2ccccc2s1
InChIInChI=1S/2C19H20ClNO.C8H7NS.C2H4O/c2*1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21;1-6-9-7-4-2-3-5-8(7)10-6;1-2-3/h2*2-5,10-11,17,19,22H,6-9H2,1H3;2-5H,1H3;2H,1H3/t2*17-,19+;;/m00../s1
InChIKeyLVYXZGCSJOTRMX-XYUMWGCKSA-N
MW820.93 g/mol
LogP10.77
Rot. Bonds

About bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole

bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole (PubChem CID 159472445) has the molecular formula C48H51Cl2N3O3S and a molecular weight of 820.93 g/mol. Its IUPAC name is bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Namebis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole
PubChem CID159472445
Molecular FormulaC48H51Cl2N3O3S
Molecular Weight820.93 g/mol
Exact Mass819.30
IUPAC Namebis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole
SMILESCC=O.CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21.CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21.Cc1nc2ccccc2s1
InChIInChI=1S/2C19H20ClNO.C8H7NS.C2H4O/c2*1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21;1-6-9-7-4-2-3-5-8(7)10-6;1-2-3/h2*2-5,10-11,17,19,22H,6-9H2,1H3;2-5H,1H3;2H,1H3/t2*17-,19+;;/m00../s1
InChIKeyLVYXZGCSJOTRMX-XYUMWGCKSA-N
XLogP10.77
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.93
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole with MolForge

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Related Compounds

(6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;hydrochloride
CID 135797830
3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 75180270
(6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 71026253
(6aS)-2-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 89200446
(6aS,13bR)-3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231646
(6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol
CID 67852310
(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
CID 71026249
(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile
CID 71026295
(6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 143031206
(1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene
CID 163490615
(6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 11474195
(6aS,13bS)-11-chloro-12-hydroxy-N,N,7-trimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
CID 11211315

Frequently Asked Questions

What is the IUPAC name of bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole?
The IUPAC name of bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole (CID 159472445) is bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole.
What is the SMILES notation for bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole?
The canonical SMILES for bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole is CC=O.CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21.CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21.Cc1nc2ccccc2s1.
What is the InChIKey of bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole?
The InChIKey is LVYXZGCSJOTRMX-XYUMWGCKSA-N. The full InChI is InChI=1S/2C19H20ClNO.C8H7NS.C2H4O/c2*1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21;1-6-9-7-4-2-3-5-8(7)10-6;1-2-3/h2*2-5,10-11,17,19,22H,6-9H2,1H3;2-5H,1H3;2H,1H3/t2*17-,19+;;/m00../s1.
What are the key properties of bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole?
bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole has a molecular weight of 820.93 g/mol, XLogP of 10.77, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole is sourced from PubChem (CID 159472445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).