(6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol

C20H23NO2 — CID 67852310

IUPAC(6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol
SMILESCN1CCc2ccccc2[C@@H]2c3cc(O)c(CO)cc3CC[C@H]21
InChIInChI=1S/C20H23NO2/c1-21-9-8-13-4-2-3-5-16(13)20-17-11-19(23)15(12-22)10-14(17)6-7-18(20)21/h2-5,10-11,18,20,22-23H,6-9,12H2,1H3/t18-,20-/m1/s1
InChIKeyQMFIYKHEJLWKDN-UYAOXDASSA-N
MW309.41 g/mol
LogP2.82
Rot. Bonds1

About (6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol

(6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol (PubChem CID 67852310) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol.

Molecular Properties

Compound Name(6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol
PubChem CID67852310
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol
SMILESCN1CCc2ccccc2[C@@H]2c3cc(O)c(CO)cc3CC[C@H]21
InChIInChI=1S/C20H23NO2/c1-21-9-8-13-4-2-3-5-16(13)20-17-11-19(23)15(12-22)10-14(17)6-7-18(20)21/h2-5,10-11,18,20,22-23H,6-9,12H2,1H3/t18-,20-/m1/s1
InChIKeyQMFIYKHEJLWKDN-UYAOXDASSA-N
XLogP2.82
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol?
The IUPAC name of (6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol (CID 67852310) is (6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol.
What is the SMILES notation for (6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol?
The canonical SMILES for (6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol is CN1CCc2ccccc2[C@@H]2c3cc(O)c(CO)cc3CC[C@H]21.
What is the InChIKey of (6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol?
The InChIKey is QMFIYKHEJLWKDN-UYAOXDASSA-N. The full InChI is InChI=1S/C20H23NO2/c1-21-9-8-13-4-2-3-5-16(13)20-17-11-19(23)15(12-22)10-14(17)6-7-18(20)21/h2-5,10-11,18,20,22-23H,6-9,12H2,1H3/t18-,20-/m1/s1.
What are the key properties of (6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol?
(6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol has a molecular weight of 309.41 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol is sourced from PubChem (CID 67852310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).