1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione

C21H30N2O3 — CID 90653809

IUPAC1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCCOC(CN2CCCC2)C1)c1ccccc1
InChIInChI=1S/C21H30N2O3/c24-20(18-8-2-1-3-9-18)10-6-11-21(25)23-14-7-15-26-19(17-23)16-22-12-4-5-13-22/h1-3,8-9,19H,4-7,10-17H2
InChIKeyGAXZYJYLXVOUAM-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.75
Rot. Bonds7

About 1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione

1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione (PubChem CID 90653809) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione
PubChem CID90653809
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCCOC(CN2CCCC2)C1)c1ccccc1
InChIInChI=1S/C21H30N2O3/c24-20(18-8-2-1-3-9-18)10-6-11-21(25)23-14-7-15-26-19(17-23)16-22-12-4-5-13-22/h1-3,8-9,19H,4-7,10-17H2
InChIKeyGAXZYJYLXVOUAM-UHFFFAOYSA-N
XLogP2.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid
CID 125435259
1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione
CID 78087224
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 99973661
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125178537
1-[2-(2-fluorophenyl)morpholin-4-yl]-5-phenylpentane-1,5-dione
CID 110416386
3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 131929706
4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one
CID 55153161
3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 99948365
1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 99995760
2-[4-[5-(4-methoxyphenyl)-5-oxopentanoyl]morpholin-2-yl]acetic acid
CID 120687850
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 99929489
1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 84586067

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione?
The IUPAC name of 1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione (CID 90653809) is 1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione.
What is the SMILES notation for 1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione?
The canonical SMILES for 1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione is O=C(CCCC(=O)N1CCCOC(CN2CCCC2)C1)c1ccccc1.
What is the InChIKey of 1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione?
The InChIKey is GAXZYJYLXVOUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-20(18-8-2-1-3-9-18)10-6-11-21(25)23-14-7-15-26-19(17-23)16-22-12-4-5-13-22/h1-3,8-9,19H,4-7,10-17H2.
What are the key properties of 1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione?
1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione has a molecular weight of 358.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione is sourced from PubChem (CID 90653809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).