(4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

C26H30N2O3 — CID 58603883

IUPAC(4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N2CCOCc4ccccc42)CC[C@H]3[C@@H]1C5
InChIInChI=1S/C26H30N2O3/c1-27-11-10-26-18-7-8-20(28-12-13-30-15-17-4-2-3-5-19(17)28)25(26)31-24-22(29)9-6-16(23(24)26)14-21(18)27/h2-6,9,18,20-21,25,29H,7-8,10-15H2,1H3/t18-,20+,21-,25-,26-/m0/s1
InChIKeyNVNQYLUCZAAUJY-IPELTVPISA-N
MW418.54 g/mol
LogP3.47
Rot. Bonds1

About (4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

(4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (PubChem CID 58603883) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.

Molecular Properties

Compound Name(4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
PubChem CID58603883
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name(4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N2CCOCc4ccccc42)CC[C@H]3[C@@H]1C5
InChIInChI=1S/C26H30N2O3/c1-27-11-10-26-18-7-8-20(28-12-13-30-15-17-4-2-3-5-19(17)28)25(26)31-24-22(29)9-6-16(23(24)26)14-21(18)27/h2-6,9,18,20-21,25,29H,7-8,10-15H2,1H3/t18-,20+,21-,25-,26-/m0/s1
InChIKeyNVNQYLUCZAAUJY-IPELTVPISA-N
XLogP3.47
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol with MolForge

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Related Compounds

(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
(4R,7R,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 169442799
(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carbaldehyde
CID 174493178
(4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 67605258
(4R,4aR,7aS,12bS)-3,7-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,9-diol
CID 154733657
(4S,4aS,7S,7aS,12bR)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 154193357
(4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 146782733
(4R,4aR,7S,7aR,12bS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 66767008
(4S,4aS,7aS,12bR)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118324209
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 3648
ethyl 3-[[(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
CID 67605312

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The IUPAC name of (4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (CID 58603883) is (4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.
What is the SMILES notation for (4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The canonical SMILES for (4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N2CCOCc4ccccc42)CC[C@H]3[C@@H]1C5.
What is the InChIKey of (4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The InChIKey is NVNQYLUCZAAUJY-IPELTVPISA-N. The full InChI is InChI=1S/C26H30N2O3/c1-27-11-10-26-18-7-8-20(28-12-13-30-15-17-4-2-3-5-19(17)28)25(26)31-24-22(29)9-6-16(23(24)26)14-21(18)27/h2-6,9,18,20-21,25,29H,7-8,10-15H2,1H3/t18-,20+,21-,25-,26-/m0/s1.
What are the key properties of (4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
(4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol has a molecular weight of 418.54 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is sourced from PubChem (CID 58603883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).