(3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one

C21H24N2O2 — CID 67166934

IUPAC(3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESC[C@H](Cc1ccccc1)Oc1ccc2c(c1)C(=O)NC[C@H]1CNC[C@H]21
InChIInChI=1S/C21H24N2O2/c1-14(9-15-5-3-2-4-6-15)25-17-7-8-18-19(10-17)21(24)23-12-16-11-22-13-20(16)18/h2-8,10,14,16,20,22H,9,11-13H2,1H3,(H,23,24)/t14-,16-,20+/m1/s1
InChIKeyOPNVDOGOYSIGSN-KKVAFCGZSA-N
MW336.44 g/mol
LogP2.74
Rot. Bonds4

About (3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one

(3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 67166934) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID67166934
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESC[C@H](Cc1ccccc1)Oc1ccc2c(c1)C(=O)NC[C@H]1CNC[C@H]21
InChIInChI=1S/C21H24N2O2/c1-14(9-15-5-3-2-4-6-15)25-17-7-8-18-19(10-17)21(24)23-12-16-11-22-13-20(16)18/h2-8,10,14,16,20,22H,9,11-13H2,1H3,(H,23,24)/t14-,16-,20+/m1/s1
InChIKeyOPNVDOGOYSIGSN-KKVAFCGZSA-N
XLogP2.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one with MolForge

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Related Compounds

(3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
CID 66818841
8-(4,4-dimethylcyclohexyl)oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
CID 67470994
(3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67166882
(3aS,10bS)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67168093
(3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
CID 67168421
(3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride
CID 66821537
(3aS,10bS)-8-methoxy-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67168448
(3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
CID 54673510
(4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
CID 66769854
1-(difluoromethoxy)-3-(2-phenoxypropyl)benzene
CID 145445557
1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide
CID 146153166
2-methoxy-7-[(2R)-1-phenylpropan-2-yl]oxyphenazine
CID 155707776

Frequently Asked Questions

What is the IUPAC name of (3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (CID 67166934) is (3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is C[C@H](Cc1ccccc1)Oc1ccc2c(c1)C(=O)NC[C@H]1CNC[C@H]21.
What is the InChIKey of (3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is OPNVDOGOYSIGSN-KKVAFCGZSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-14(9-15-5-3-2-4-6-15)25-17-7-8-18-19(10-17)21(24)23-12-16-11-22-13-20(16)18/h2-8,10,14,16,20,22H,9,11-13H2,1H3,(H,23,24)/t14-,16-,20+/m1/s1.
What are the key properties of (3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
(3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 336.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67166934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).