(3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one

C25H21NO — CID 11268172

IUPAC(3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one
SMILESO=C1C(c2ccccc2)=Cc2ccccc2[C@H]2CC[C@@H](c3ccccc3)N12
InChIInChI=1S/C25H21NO/c27-25-22(18-9-3-1-4-10-18)17-20-13-7-8-14-21(20)24-16-15-23(26(24)25)19-11-5-2-6-12-19/h1-14,17,23-24H,15-16H2/t23-,24+/m0/s1
InChIKeyDFEZOJAELNBFRI-BJKOFHAPSA-N
MW351.45 g/mol
LogP5.65
Rot. Bonds2

About (3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one

(3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one (PubChem CID 11268172) has the molecular formula C25H21NO and a molecular weight of 351.45 g/mol. Its IUPAC name is (3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one.

Molecular Properties

Compound Name(3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one
PubChem CID11268172
Molecular FormulaC25H21NO
Molecular Weight351.45 g/mol
Exact Mass351.16
IUPAC Name(3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one
SMILESO=C1C(c2ccccc2)=Cc2ccccc2[C@H]2CC[C@@H](c3ccccc3)N12
InChIInChI=1S/C25H21NO/c27-25-22(18-9-3-1-4-10-18)17-20-13-7-8-14-21(20)24-16-15-23(26(24)25)19-11-5-2-6-12-19/h1-14,17,23-24H,15-16H2/t23-,24+/m0/s1
InChIKeyDFEZOJAELNBFRI-BJKOFHAPSA-N
XLogP5.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one?
The IUPAC name of (3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one (CID 11268172) is (3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one.
What is the SMILES notation for (3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one?
The canonical SMILES for (3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one is O=C1C(c2ccccc2)=Cc2ccccc2[C@H]2CC[C@@H](c3ccccc3)N12.
What is the InChIKey of (3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one?
The InChIKey is DFEZOJAELNBFRI-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H21NO/c27-25-22(18-9-3-1-4-10-18)17-20-13-7-8-14-21(20)24-16-15-23(26(24)25)19-11-5-2-6-12-19/h1-14,17,23-24H,15-16H2/t23-,24+/m0/s1.
What are the key properties of (3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one?
(3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one has a molecular weight of 351.45 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one is sourced from PubChem (CID 11268172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).