2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one

C17H32N2O4 — CID 86764694

IUPAC2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one
SMILESCC(C)C(=O)C(O)CN1CCCN(CC(O)C(=O)C(C)C)CC1
InChIInChI=1S/C17H32N2O4/c1-12(2)16(22)14(20)10-18-6-5-7-19(9-8-18)11-15(21)17(23)13(3)4/h12-15,20-21H,5-11H2,1-4H3
InChIKeyFRKHSVSKFIVTDR-UHFFFAOYSA-N
MW328.45 g/mol
LogP0.17
Rot. Bonds8

About 2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one

2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one (PubChem CID 86764694) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one
PubChem CID86764694
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Name2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one
SMILESCC(C)C(=O)C(O)CN1CCCN(CC(O)C(=O)C(C)C)CC1
InChIInChI=1S/C17H32N2O4/c1-12(2)16(22)14(20)10-18-6-5-7-19(9-8-18)11-15(21)17(23)13(3)4/h12-15,20-21H,5-11H2,1-4H3
InChIKeyFRKHSVSKFIVTDR-UHFFFAOYSA-N
XLogP0.17
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one?
The IUPAC name of 2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one (CID 86764694) is 2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one.
What is the SMILES notation for 2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one?
The canonical SMILES for 2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one is CC(C)C(=O)C(O)CN1CCCN(CC(O)C(=O)C(C)C)CC1.
What is the InChIKey of 2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one?
The InChIKey is FRKHSVSKFIVTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-12(2)16(22)14(20)10-18-6-5-7-19(9-8-18)11-15(21)17(23)13(3)4/h12-15,20-21H,5-11H2,1-4H3.
What are the key properties of 2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one?
2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one has a molecular weight of 328.45 g/mol, XLogP of 0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(2-hydroxy-4-methyl-3-oxopentyl)-1,4-diazepan-1-yl]-4-methylpentan-3-one is sourced from PubChem (CID 86764694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).