(3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

C19H25N3O2 — CID 66821566

IUPAC(3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@H]2CNC(=O)c3cc(C(=O)N4CCCCC4)ccc3[C@@H]2C1
InChIInChI=1S/C19H25N3O2/c1-21-11-14-10-20-18(23)16-9-13(5-6-15(16)17(14)12-21)19(24)22-7-3-2-4-8-22/h5-6,9,14,17H,2-4,7-8,10-12H2,1H3,(H,20,23)/t14-,17-/m1/s1
InChIKeyFBDBCYSGJUCQSI-RHSMWYFYSA-N
MW327.43 g/mol
LogP1.70
Rot. Bonds1

About (3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

(3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 66821566) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID66821566
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@H]2CNC(=O)c3cc(C(=O)N4CCCCC4)ccc3[C@@H]2C1
InChIInChI=1S/C19H25N3O2/c1-21-11-14-10-20-18(23)16-9-13(5-6-15(16)17(14)12-21)19(24)22-7-3-2-4-8-22/h5-6,9,14,17H,2-4,7-8,10-12H2,1H3,(H,20,23)/t14-,17-/m1/s1
InChIKeyFBDBCYSGJUCQSI-RHSMWYFYSA-N
XLogP1.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one with MolForge

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Related Compounds

(3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid
CID 54675189
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
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azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone
CID 144998488
[3-(3-methylpiperidine-1-carbonyl)phenyl]-piperidin-1-ylmethanone
CID 109052035
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
1-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 45427138
pyrrolidin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone
CID 96599561
(4-amino-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 162420392
(4-fluoro-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 164882454
azepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469131

Frequently Asked Questions

What is the IUPAC name of (3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 66821566) is (3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is CN1C[C@H]2CNC(=O)c3cc(C(=O)N4CCCCC4)ccc3[C@@H]2C1.
What is the InChIKey of (3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is FBDBCYSGJUCQSI-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-21-11-14-10-20-18(23)16-9-13(5-6-15(16)17(14)12-21)19(24)22-7-3-2-4-8-22/h5-6,9,14,17H,2-4,7-8,10-12H2,1H3,(H,20,23)/t14-,17-/m1/s1.
What are the key properties of (3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 327.43 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bR)-2-methyl-8-(piperidine-1-carbonyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 66821566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).