(3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

C23H28N2O2 — CID 67167156

IUPAC(3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(C)C(O)c1cccc(-c2ccc3c(c2)C(=O)NC[C@H]2CN(C)C[C@H]32)c1
InChIInChI=1S/C23H28N2O2/c1-14(2)22(26)17-6-4-5-15(9-17)16-7-8-19-20(10-16)23(27)24-11-18-12-25(3)13-21(18)19/h4-10,14,18,21-22,26H,11-13H2,1-3H3,(H,24,27)/t18-,21-,22?/m0/s1
InChIKeyYKKFUTQSGIKDPB-FBIGCWIYSA-N
MW364.49 g/mol
LogP3.43
Rot. Bonds3

About (3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

(3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 67167156) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID67167156
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(C)C(O)c1cccc(-c2ccc3c(c2)C(=O)NC[C@H]2CN(C)C[C@H]32)c1
InChIInChI=1S/C23H28N2O2/c1-14(2)22(26)17-6-4-5-15(9-17)16-7-8-19-20(10-16)23(27)24-11-18-12-25(3)13-21(18)19/h4-10,14,18,21-22,26H,11-13H2,1-3H3,(H,24,27)/t18-,21-,22?/m0/s1
InChIKeyYKKFUTQSGIKDPB-FBIGCWIYSA-N
XLogP3.43
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 67167156) is (3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is CC(C)C(O)c1cccc(-c2ccc3c(c2)C(=O)NC[C@H]2CN(C)C[C@H]32)c1.
What is the InChIKey of (3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is YKKFUTQSGIKDPB-FBIGCWIYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-14(2)22(26)17-6-4-5-15(9-17)16-7-8-19-20(10-16)23(27)24-11-18-12-25(3)13-21(18)19/h4-10,14,18,21-22,26H,11-13H2,1-3H3,(H,24,27)/t18-,21-,22?/m0/s1.
What are the key properties of (3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 364.49 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67167156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).