[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone

C21H30N2O3 — CID 136583873

IUPAC[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone
SMILESO=C([C@@H]1OCC[C@@H]1c1ccccc1)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C21H30N2O3/c24-21(20-19(9-15-26-20)17-6-2-1-3-7-17)23-11-5-10-22(12-13-23)16-18-8-4-14-25-18/h1-3,6-7,18-20H,4-5,8-16H2/t18?,19-,20-/m1/s1
InChIKeyYSJIMROWVLZUQW-FXJNCMGBSA-N
MW358.48 g/mol
LogP2.27
Rot. Bonds4

About [4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone

[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone (PubChem CID 136583873) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is [4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone.

Molecular Properties

Compound Name[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone
PubChem CID136583873
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone
SMILESO=C([C@@H]1OCC[C@@H]1c1ccccc1)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C21H30N2O3/c24-21(20-19(9-15-26-20)17-6-2-1-3-7-17)23-11-5-10-22(12-13-23)16-18-8-4-14-25-18/h1-3,6-7,18-20H,4-5,8-16H2/t18?,19-,20-/m1/s1
InChIKeyYSJIMROWVLZUQW-FXJNCMGBSA-N
XLogP2.27
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone with MolForge

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Related Compounds

1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 84586067
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone
CID 55337903
cyclobutyl-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 94794131
(3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 66008772
N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105451
(5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 95130228
2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 63198975
(2-anilinopyrimidin-5-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 72886454
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9209032
N-[3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 51151985
4-(oxolan-2-ylmethyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 75889826

Frequently Asked Questions

What is the IUPAC name of [4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone?
The IUPAC name of [4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone (CID 136583873) is [4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone.
What is the SMILES notation for [4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone?
The canonical SMILES for [4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone is O=C([C@@H]1OCC[C@@H]1c1ccccc1)N1CCCN(CC2CCCO2)CC1.
What is the InChIKey of [4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone?
The InChIKey is YSJIMROWVLZUQW-FXJNCMGBSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-21(20-19(9-15-26-20)17-6-2-1-3-7-17)23-11-5-10-22(12-13-23)16-18-8-4-14-25-18/h1-3,6-7,18-20H,4-5,8-16H2/t18?,19-,20-/m1/s1.
What are the key properties of [4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone?
[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone has a molecular weight of 358.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone is sourced from PubChem (CID 136583873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).