(6aS,13bS)-11-chloro-4-[4-(hydroxymethyl)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol

C26H26ClNO2 — CID 46232134

IUPAC(6aS,13bS)-11-chloro-4-[4-(hydroxymethyl)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccc(CO)cc4)c3CC[C@@H]21
InChIInChI=1S/C26H26ClNO2/c1-28-12-11-18-13-23(27)25(30)14-22(18)26-21-4-2-3-19(20(21)9-10-24(26)28)17-7-5-16(15-29)6-8-17/h2-8,13-14,24,26,29-30H,9-12,15H2,1H3/t24-,26+/m0/s1
InChIKeyXNCBAANIRMIPBG-AZGAKELHSA-N
MW419.95 g/mol
LogP5.14
Rot. Bonds2

About (6aS,13bS)-11-chloro-4-[4-(hydroxymethyl)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol

(6aS,13bS)-11-chloro-4-[4-(hydroxymethyl)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (PubChem CID 46232134) has the molecular formula C26H26ClNO2 and a molecular weight of 419.95 g/mol. Its IUPAC name is (6aS,13bS)-11-chloro-4-[4-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
PubChem CID46232134
Molecular FormulaC26H26ClNO2
Molecular Weight419.95 g/mol
Exact Mass419.17
IUPAC Name(6aS,13bS)-11-chloro-4-[4-(hydroxymethyl)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccc(CO)cc4)c3CC[C@@H]21
InChIInChI=1S/C26H26ClNO2/c1-28-12-11-18-13-23(27)25(30)14-22(18)26-21-4-2-3-19(20(21)9-10-24(26)28)17-7-5-16(15-29)6-8-17/h2-8,13-14,24,26,29-30H,9-12,15H2,1H3/t24-,26+/m0/s1
InChIKeyXNCBAANIRMIPBG-AZGAKELHSA-N
XLogP5.14
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.95
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6aS,13bS)-11-chloro-4-[4-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (CID 46232134) is (6aS,13bS)-11-chloro-4-[4-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-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(-c4ccc(CO)cc4)c3CC[C@@H]21.
What is the InChIKey of (6aS,13bS)-11-chloro-4-[4-(hydroxymethyl)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The InChIKey is XNCBAANIRMIPBG-AZGAKELHSA-N. The full InChI is InChI=1S/C26H26ClNO2/c1-28-12-11-18-13-23(27)25(30)14-22(18)26-21-4-2-3-19(20(21)9-10-24(26)28)17-7-5-16(15-29)6-8-17/h2-8,13-14,24,26,29-30H,9-12,15H2,1H3/t24-,26+/m0/s1.
What are the key properties of (6aS,13bS)-11-chloro-4-[4-(hydroxymethyl)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
(6aS,13bS)-11-chloro-4-[4-(hydroxymethyl)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol has a molecular weight of 419.95 g/mol, XLogP of 5.14, 2 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-[4-(hydroxymethyl)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is sourced from PubChem (CID 46232134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).