(3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

C21H24N2O3 — CID 54673491

IUPAC(3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCOc1cc(CN2C[C@H]3CNC(=O)c4ccccc4[C@@H]3C2)cc(OC)c1
InChIInChI=1S/C21H24N2O3/c1-25-16-7-14(8-17(9-16)26-2)11-23-12-15-10-22-21(24)19-6-4-3-5-18(19)20(15)13-23/h3-9,15,20H,10-13H2,1-2H3,(H,22,24)/t15-,20-/m1/s1
InChIKeyKRHHYYVCXWJWOG-FOIQADDNSA-N
MW352.43 g/mol
LogP2.66
Rot. Bonds4

About (3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

(3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 54673491) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID54673491
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCOc1cc(CN2C[C@H]3CNC(=O)c4ccccc4[C@@H]3C2)cc(OC)c1
InChIInChI=1S/C21H24N2O3/c1-25-16-7-14(8-17(9-16)26-2)11-23-12-15-10-22-21(24)19-6-4-3-5-18(19)20(15)13-23/h3-9,15,20H,10-13H2,1-2H3,(H,22,24)/t15-,20-/m1/s1
InChIKeyKRHHYYVCXWJWOG-FOIQADDNSA-N
XLogP2.66
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,10bR)-2-[(3,5-dimethoxyphenyl)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 (3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 54673491) is (3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is COc1cc(CN2C[C@H]3CNC(=O)c4ccccc4[C@@H]3C2)cc(OC)c1.
What is the InChIKey of (3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is KRHHYYVCXWJWOG-FOIQADDNSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-25-16-7-14(8-17(9-16)26-2)11-23-12-15-10-22-21(24)19-6-4-3-5-18(19)20(15)13-23/h3-9,15,20H,10-13H2,1-2H3,(H,22,24)/t15-,20-/m1/s1.
What are the key properties of (3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 352.43 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 54673491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).