1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone

C21H24N2O3 — CID 154867335

IUPAC1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone
SMILESO=C(COc1ccc(CO)cc1)N1Cc2ccccc2N2CCC[C@@H]2C1
InChIInChI=1S/C21H24N2O3/c24-14-16-7-9-19(10-8-16)26-15-21(25)22-12-17-4-1-2-6-20(17)23-11-3-5-18(23)13-22/h1-2,4,6-10,18,24H,3,5,11-15H2/t18-/m1/s1
InChIKeyTUMZXLATIJXNGF-GOSISDBHSA-N
MW352.43 g/mol
LogP2.57
Rot. Bonds4

About 1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone

1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone (PubChem CID 154867335) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone
PubChem CID154867335
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone
SMILESO=C(COc1ccc(CO)cc1)N1Cc2ccccc2N2CCC[C@@H]2C1
InChIInChI=1S/C21H24N2O3/c24-14-16-7-9-19(10-8-16)26-15-21(25)22-12-17-4-1-2-6-20(17)23-11-3-5-18(23)13-22/h1-2,4,6-10,18,24H,3,5,11-15H2/t18-/m1/s1
InChIKeyTUMZXLATIJXNGF-GOSISDBHSA-N
XLogP2.57
TPSA53.01 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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-2-phenoxyethanone
CID 110710820
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071535
1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone
CID 35527670
1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-(4-chlorophenoxy)ethanone
CID 110071478
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxyphenoxy)ethanone
CID 136579670
2-(4-aminophenoxy)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62205697
1-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110741626
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-[3-[2-(2-methoxyphenoxy)acetyl]-18-methyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071747
1-[(3R)-3-[6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]piperidin-1-yl]-2-phenoxyethanone
CID 95819716
2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 159728482

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone?
The IUPAC name of 1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone (CID 154867335) is 1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone?
The canonical SMILES for 1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone is O=C(COc1ccc(CO)cc1)N1Cc2ccccc2N2CCC[C@@H]2C1.
What is the InChIKey of 1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone?
The InChIKey is TUMZXLATIJXNGF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-14-16-7-9-19(10-8-16)26-15-21(25)22-12-17-4-1-2-6-20(17)23-11-3-5-18(23)13-22/h1-2,4,6-10,18,24H,3,5,11-15H2/t18-/m1/s1.
What are the key properties of 1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone?
1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone has a molecular weight of 352.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone is sourced from PubChem (CID 154867335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).