(2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one

C20H30N2O2 — CID 95586428

IUPAC(2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one
SMILESCC(C)CCO[C@@H](C)C(=O)N1C[C@@H]2CCCN2Cc2ccccc21
InChIInChI=1S/C20H30N2O2/c1-15(2)10-12-24-16(3)20(23)22-14-18-8-6-11-21(18)13-17-7-4-5-9-19(17)22/h4-5,7,9,15-16,18H,6,8,10-14H2,1-3H3/t16-,18-/m0/s1
InChIKeyOYGHFTCYWFXONW-WMZOPIPTSA-N
MW330.47 g/mol
LogP3.45
Rot. Bonds5

About (2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one

(2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one (PubChem CID 95586428) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one
PubChem CID95586428
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one
SMILESCC(C)CCO[C@@H](C)C(=O)N1C[C@@H]2CCCN2Cc2ccccc21
InChIInChI=1S/C20H30N2O2/c1-15(2)10-12-24-16(3)20(23)22-14-18-8-6-11-21(18)13-17-7-4-5-9-19(17)22/h4-5,7,9,15-16,18H,6,8,10-14H2,1-3H3/t16-,18-/m0/s1
InChIKeyOYGHFTCYWFXONW-WMZOPIPTSA-N
XLogP3.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one with MolForge

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Related Compounds

(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
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-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone
CID 99848700
[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone
CID 124614844
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
3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide
CID 126782360
6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone
CID 138052441
2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide
CID 126775093
(2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 99592393
(2S)-1-[2-(3-methylbutoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365990
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(3-methylbutoxy)phenoxy]ethanone
CID 4732912
2-methyl-1-(18-methyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)propan-1-one
CID 110071825

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one?
The IUPAC name of (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) is (2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one?
The canonical SMILES for (2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one is CC(C)CCO[C@@H](C)C(=O)N1C[C@@H]2CCCN2Cc2ccccc21.
What is the InChIKey of (2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one?
The InChIKey is OYGHFTCYWFXONW-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-15(2)10-12-24-16(3)20(23)22-14-18-8-6-11-21(18)13-17-7-4-5-9-19(17)22/h4-5,7,9,15-16,18H,6,8,10-14H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of (2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one?
(2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one has a molecular weight of 330.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one is sourced from PubChem (CID 95586428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).