1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone

C19H26N2O2 — CID 99848700

IUPAC1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone
SMILESO=C(C[C@H]1CCCCO1)N1C[C@H]2CCCN2Cc2ccccc21
InChIInChI=1S/C19H26N2O2/c22-19(12-17-8-3-4-11-23-17)21-14-16-7-5-10-20(16)13-15-6-1-2-9-18(15)21/h1-2,6,9,16-17H,3-5,7-8,10-14H2/t16-,17-/m1/s1
InChIKeyFXJGTPXAUKQLKC-IAGOWNOFSA-N
MW314.43 g/mol
LogP2.96
Rot. Bonds2

About 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone

1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone (PubChem CID 99848700) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone
PubChem CID99848700
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone
SMILESO=C(C[C@H]1CCCCO1)N1C[C@H]2CCCN2Cc2ccccc21
InChIInChI=1S/C19H26N2O2/c22-19(12-17-8-3-4-11-23-17)21-14-16-7-5-10-20(16)13-15-6-1-2-9-18(15)21/h1-2,6,9,16-17H,3-5,7-8,10-14H2/t16-,17-/m1/s1
InChIKeyFXJGTPXAUKQLKC-IAGOWNOFSA-N
XLogP2.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone with MolForge

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Related Compounds

1-[2-(oxolan-2-yl)acetyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902142
1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one
CID 96519753
1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone
CID 132971574
1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone
CID 114335682
3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide
CID 126782360
(2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one
CID 95586428
(2R)-1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one
CID 95586430
(3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124609302
2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide
CID 126775093
[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone
CID 124614844
6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone
CID 138052441
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone
CID 114523259

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone?
The IUPAC name of 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone (CID 99848700) is 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone.
What is the SMILES notation for 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone?
The canonical SMILES for 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone is O=C(C[C@H]1CCCCO1)N1C[C@H]2CCCN2Cc2ccccc21.
What is the InChIKey of 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone?
The InChIKey is FXJGTPXAUKQLKC-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H26N2O2/c22-19(12-17-8-3-4-11-23-17)21-14-16-7-5-10-20(16)13-15-6-1-2-9-18(15)21/h1-2,6,9,16-17H,3-5,7-8,10-14H2/t16-,17-/m1/s1.
What are the key properties of 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone?
1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone has a molecular weight of 314.43 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone is sourced from PubChem (CID 99848700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).