1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

C20H26N2O4 — CID 70784421

IUPAC1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)C2=Cc3ccccc3OC=C2)C[C@@H]1CO
InChIInChI=1S/C20H26N2O4/c1-21(7-8-23)11-17-12-22(13-18(17)14-24)20(25)16-6-9-26-19-5-3-2-4-15(19)10-16/h2-6,9-10,17-18,23-24H,7-8,11-14H2,1H3/t17-,18-/m1/s1
InChIKeyKUPWXMWJOZYQNA-QZTJIDSGSA-N
MW358.44 g/mol
LogP0.97
Rot. Bonds6

About 1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 70784421) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID70784421
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)C2=Cc3ccccc3OC=C2)C[C@@H]1CO
InChIInChI=1S/C20H26N2O4/c1-21(7-8-23)11-17-12-22(13-18(17)14-24)20(25)16-6-9-26-19-5-3-2-4-15(19)10-16/h2-6,9-10,17-18,23-24H,7-8,11-14H2,1H3/t17-,18-/m1/s1
InChIKeyKUPWXMWJOZYQNA-QZTJIDSGSA-N
XLogP0.97
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone
CID 56869099
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CID 70755454
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 70734585
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 70730108
1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56760277
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 72884687
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone
CID 70732013
[3-(difluoromethoxy)phenyl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70728998
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 70779584
2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
CID 72861346
[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 70711935
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 70753516

Frequently Asked Questions

What is the IUPAC name of 1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 70784421) is 1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is CN(CCO)C[C@@H]1CN(C(=O)C2=Cc3ccccc3OC=C2)C[C@@H]1CO.
What is the InChIKey of 1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is KUPWXMWJOZYQNA-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-21(7-8-23)11-17-12-22(13-18(17)14-24)20(25)16-6-9-26-19-5-3-2-4-15(19)10-16/h2-6,9-10,17-18,23-24H,7-8,11-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of 1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 358.44 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70784421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).