1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one

C16H26N2O4 — CID 137345775

IUPAC1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CC2C(C1)C2(CO)CO
InChIInChI=1S/C16H26N2O4/c19-10-16(11-20)12-8-18(9-13(12)16)15(22)5-7-17-6-3-1-2-4-14(17)21/h12-13,19-20H,1-11H2
InChIKeyHEMDXFJAQQBZBZ-UHFFFAOYSA-N
MW310.39 g/mol
LogP-0.16
Rot. Bonds5

About 1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one

1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one (PubChem CID 137345775) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one
PubChem CID137345775
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CC2C(C1)C2(CO)CO
InChIInChI=1S/C16H26N2O4/c19-10-16(11-20)12-8-18(9-13(12)16)15(22)5-7-17-6-3-1-2-4-14(17)21/h12-13,19-20H,1-11H2
InChIKeyHEMDXFJAQQBZBZ-UHFFFAOYSA-N
XLogP-0.16
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one with MolForge

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Related Compounds

1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one
CID 70756717
3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid
CID 86283490
1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
CID 131898933
1-[3-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 124749731
1-[3-[(2R)-2-(cyclohexylmethyl)morpholin-4-yl]-3-oxopropyl]azepan-2-one
CID 26405708
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one
CID 45227906
1-[3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]piperidin-2-one
CID 70726782
ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094
1-[3-[4-(2-methylprop-2-enyl)piperazin-1-yl]-3-oxopropyl]piperidin-2-one
CID 131906919
4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842029
1-[3-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]azepan-2-one
CID 95222110

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one?
The IUPAC name of 1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one (CID 137345775) is 1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one.
What is the SMILES notation for 1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one?
The canonical SMILES for 1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one is O=C1CCCCCN1CCC(=O)N1CC2C(C1)C2(CO)CO.
What is the InChIKey of 1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one?
The InChIKey is HEMDXFJAQQBZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c19-10-16(11-20)12-8-18(9-13(12)16)15(22)5-7-17-6-3-1-2-4-14(17)21/h12-13,19-20H,1-11H2.
What are the key properties of 1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one?
1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one has a molecular weight of 310.39 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one is sourced from PubChem (CID 137345775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).