1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone

C22H23NO5 — CID 72880715

IUPAC1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2COc3ccccc3C[C@@]2(CO)C1
InChIInChI=1S/C22H23NO5/c24-13-22-9-16-3-1-2-4-18(16)26-11-17(22)10-23(12-22)21(25)8-15-5-6-19-20(7-15)28-14-27-19/h1-7,17,24H,8-14H2/t17-,22-/m0/s1
InChIKeyQDGBMMFYNOPCPH-JTSKRJEESA-N
MW381.43 g/mol
LogP2.03
Rot. Bonds3

About 1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone

1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone (PubChem CID 72880715) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
PubChem CID72880715
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2COc3ccccc3C[C@@]2(CO)C1
InChIInChI=1S/C22H23NO5/c24-13-22-9-16-3-1-2-4-18(16)26-11-17(22)10-23(12-22)21(25)8-15-5-6-19-20(7-15)28-14-27-19/h1-7,17,24H,8-14H2/t17-,22-/m0/s1
InChIKeyQDGBMMFYNOPCPH-JTSKRJEESA-N
XLogP2.03
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone with MolForge

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Related Compounds

1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone
CID 72871021
[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(4-chlorophenyl)methanone
CID 72877609
[(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone
CID 133113493
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid
CID 127022463
(3aS,7aS)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627462
[10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 156605953
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 72896122
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
(3aR,10aR)-2-[2-(3-methylphenoxy)acetyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
CID 133115303
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97422339

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone (CID 72880715) is 1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone is O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2COc3ccccc3C[C@@]2(CO)C1.
What is the InChIKey of 1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone?
The InChIKey is QDGBMMFYNOPCPH-JTSKRJEESA-N. The full InChI is InChI=1S/C22H23NO5/c24-13-22-9-16-3-1-2-4-18(16)26-11-17(22)10-23(12-22)21(25)8-15-5-6-19-20(7-15)28-14-27-19/h1-7,17,24H,8-14H2/t17-,22-/m0/s1.
What are the key properties of 1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone?
1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone has a molecular weight of 381.43 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 72880715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).