(3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one

C26H32N2O2 — CID 57384144

IUPAC(3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one
SMILESCOc1cncc(C2=CC=C3[C@@H]4CCC5=CC(=O)N(C)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C26H32N2O2/c1-25-11-12-28(3)24(29)14-18(25)5-6-20-22-8-7-21(26(22,2)10-9-23(20)25)17-13-19(30-4)16-27-15-17/h7-8,13-16,20,23H,5-6,9-12H2,1-4H3/t20-,23-,25-,26+/m0/s1
InChIKeyXEZTXELRFLXOOO-IDCRYQTOSA-N
MW404.55 g/mol
LogP5.03
Rot. Bonds2

About (3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one

(3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one (PubChem CID 57384144) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is (3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one.

Molecular Properties

Compound Name(3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one
PubChem CID57384144
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name(3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one
SMILESCOc1cncc(C2=CC=C3[C@@H]4CCC5=CC(=O)N(C)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C26H32N2O2/c1-25-11-12-28(3)24(29)14-18(25)5-6-20-22-8-7-21(26(22,2)10-9-23(20)25)17-13-19(30-4)16-27-15-17/h7-8,13-16,20,23H,5-6,9-12H2,1-4H3/t20-,23-,25-,26+/m0/s1
InChIKeyXEZTXELRFLXOOO-IDCRYQTOSA-N
XLogP5.03
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one?
The IUPAC name of (3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one (CID 57384144) is (3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one.
What is the SMILES notation for (3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one?
The canonical SMILES for (3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one is COc1cncc(C2=CC=C3[C@@H]4CCC5=CC(=O)N(C)CC[C@]5(C)[C@H]4CC[C@]23C)c1.
What is the InChIKey of (3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one?
The InChIKey is XEZTXELRFLXOOO-IDCRYQTOSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-25-11-12-28(3)24(29)14-18(25)5-6-20-22-8-7-21(26(22,2)10-9-23(20)25)17-13-19(30-4)16-27-15-17/h7-8,13-16,20,23H,5-6,9-12H2,1-4H3/t20-,23-,25-,26+/m0/s1.
What are the key properties of (3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one?
(3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one has a molecular weight of 404.55 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3bR,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one is sourced from PubChem (CID 57384144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).