(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol

C17H23N3O3 — CID 94032091

IUPAC(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
SMILESCN(Cc1cnn(C)c1)C[C@@H](O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H23N3O3/c1-19(10-13-9-18-20(2)11-13)12-15(21)14-4-5-16-17(8-14)23-7-3-6-22-16/h4-5,8-9,11,15,21H,3,6-7,10,12H2,1-2H3/t15-/m1/s1
InChIKeyCMNGBYHQCJIZBE-OAHLLOKOSA-N
MW317.39 g/mol
LogP1.75
Rot. Bonds5

About (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol

(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol (PubChem CID 94032091) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol.

Molecular Properties

Compound Name(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
PubChem CID94032091
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
SMILESCN(Cc1cnn(C)c1)C[C@@H](O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H23N3O3/c1-19(10-13-9-18-20(2)11-13)12-15(21)14-4-5-16-17(8-14)23-7-3-6-22-16/h4-5,8-9,11,15,21H,3,6-7,10,12H2,1-2H3/t15-/m1/s1
InChIKeyCMNGBYHQCJIZBE-OAHLLOKOSA-N
XLogP1.75
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006159
1-(3-aminophenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 55055591
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol
CID 94455731
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 51226355
1-(4-methoxyphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 60981581
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-4-yl)methanol
CID 63894860
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006036
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80683784
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol
CID 61349275
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103006160
1-(4-ethylphenyl)-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 61438554

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol?
The IUPAC name of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol (CID 94032091) is (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol.
What is the SMILES notation for (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol?
The canonical SMILES for (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol is CN(Cc1cnn(C)c1)C[C@@H](O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol?
The InChIKey is CMNGBYHQCJIZBE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-19(10-13-9-18-20(2)11-13)12-15(21)14-4-5-16-17(8-14)23-7-3-6-22-16/h4-5,8-9,11,15,21H,3,6-7,10,12H2,1-2H3/t15-/m1/s1.
What are the key properties of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol?
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol has a molecular weight of 317.39 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol is sourced from PubChem (CID 94032091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).