[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone

C24H33N3O2 — CID 95296662

IUPAC[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone
SMILESO=C([C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)N1CCCN2CCC[C@@H]2C1
InChIInChI=1S/C24H33N3O2/c28-23(26-15-6-14-25-13-5-8-19(25)17-26)20-9-2-3-10-21(20)24(29)27-16-12-18-7-1-4-11-22(18)27/h1,4,7,11,19-21H,2-3,5-6,8-10,12-17H2/t19-,20-,21+/m1/s1
InChIKeyNBHQIJSEWLMMLP-NJYVYQBISA-N
MW395.55 g/mol
LogP3.08
Rot. Bonds2

About [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone

[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone (PubChem CID 95296662) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone
PubChem CID95296662
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone
SMILESO=C([C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)N1CCCN2CCC[C@@H]2C1
InChIInChI=1S/C24H33N3O2/c28-23(26-15-6-14-25-13-5-8-19(25)17-26)20-9-2-3-10-21(20)24(29)27-16-12-18-7-1-4-11-22(18)27/h1,4,7,11,19-21H,2-3,5-6,8-10,12-17H2/t19-,20-,21+/m1/s1
InChIKeyNBHQIJSEWLMMLP-NJYVYQBISA-N
XLogP3.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone with MolForge

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Related Compounds

[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95157079
(3R)-N-(5-chloro-2-pyridinyl)-1-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxamide
CID 98681913
[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 46563046
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-(2,3-dihydroindol-1-yl)methanone
CID 124554087
(2-aminocyclohexyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63154703
2-(2,3-dihydroindole-1-carbonyl)-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 51166570
[(1S,2R)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 30778029
cis-(1S,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-(3,5-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 30880312
1-(2,3-dihydroindol-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 47335819
trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 7101559
2-(2,3-dihydroindole-1-carbonyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide
CID 55981073
cis-(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylate
CID 7101560

Frequently Asked Questions

What is the IUPAC name of [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone?
The IUPAC name of [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone (CID 95296662) is [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone.
What is the SMILES notation for [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone?
The canonical SMILES for [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone is O=C([C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)N1CCCN2CCC[C@@H]2C1.
What is the InChIKey of [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone?
The InChIKey is NBHQIJSEWLMMLP-NJYVYQBISA-N. The full InChI is InChI=1S/C24H33N3O2/c28-23(26-15-6-14-25-13-5-8-19(25)17-26)20-9-2-3-10-21(20)24(29)27-16-12-18-7-1-4-11-22(18)27/h1,4,7,11,19-21H,2-3,5-6,8-10,12-17H2/t19-,20-,21+/m1/s1.
What are the key properties of [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone?
[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone has a molecular weight of 395.55 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone is sourced from PubChem (CID 95296662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).