4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one

C9H17N3O2 — CID 65360905

IUPAC4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one
SMILESO=C1CN(C2CNCC2O)CCCN1
InChIInChI=1S/C9H17N3O2/c13-8-5-10-4-7(8)12-3-1-2-11-9(14)6-12/h7-8,10,13H,1-6H2,(H,11,14)
InChIKeyRKJZMXXPYOWFMO-UHFFFAOYSA-N
MW199.25 g/mol
LogP-1.86
Rot. Bonds1

About 4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one

4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one (PubChem CID 65360905) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one
PubChem CID65360905
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one
SMILESO=C1CN(C2CNCC2O)CCCN1
InChIInChI=1S/C9H17N3O2/c13-8-5-10-4-7(8)12-3-1-2-11-9(14)6-12/h7-8,10,13H,1-6H2,(H,11,14)
InChIKeyRKJZMXXPYOWFMO-UHFFFAOYSA-N
XLogP-1.86
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclopentyl-1,4-diazepan-2-one
CID 117005235
2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid
CID 80996704
(3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol
CID 122236789
4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one
CID 114763400
4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one
CID 122237455
4-(3-methylpiperidin-1-yl)pyrrolidin-3-ol
CID 63703939
4-(2-hydroxyethyl)-1,4-diazepan-2-one
CID 14574145
1,2,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-3-one
CID 84650199
4-[4-(4-hydroxypiperidin-1-yl)benzoyl]-1,4-diazepan-2-one
CID 166218709
4-(2-cyclopentyl-2-oxoethyl)-1,4-diazepan-2-one
CID 104750873
4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one
CID 62898004
1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]pyrrolidine-3-carboxamide
CID 122236976

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one (CID 65360905) is 4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one is O=C1CN(C2CNCC2O)CCCN1.
What is the InChIKey of 4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one?
The InChIKey is RKJZMXXPYOWFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c13-8-5-10-4-7(8)12-3-1-2-11-9(14)6-12/h7-8,10,13H,1-6H2,(H,11,14).
What are the key properties of 4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one?
4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one has a molecular weight of 199.25 g/mol, XLogP of -1.86, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 65360905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).