3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one

C10H15FN2O4 — CID 75244016

IUPAC3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
SMILESO=C1NCC=CCN1C1OC(CO)C(O)C1F
InChIInChI=1S/C10H15FN2O4/c11-7-8(15)6(5-14)17-9(7)13-4-2-1-3-12-10(13)16/h1-2,6-9,14-15H,3-5H2,(H,12,16)
InChIKeyFHJRJJBDJACZGH-UHFFFAOYSA-N
MW246.24 g/mol
LogP-1.02
Rot. Bonds2

About 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one

3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one (PubChem CID 75244016) has the molecular formula C10H15FN2O4 and a molecular weight of 246.24 g/mol. Its IUPAC name is 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one.

Molecular Properties

Compound Name3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
PubChem CID75244016
Molecular FormulaC10H15FN2O4
Molecular Weight246.24 g/mol
Exact Mass246.10
IUPAC Name3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
SMILESO=C1NCC=CCN1C1OC(CO)C(O)C1F
InChIInChI=1S/C10H15FN2O4/c11-7-8(15)6(5-14)17-9(7)13-4-2-1-3-12-10(13)16/h1-2,6-9,14-15H,3-5H2,(H,12,16)
InChIKeyFHJRJJBDJACZGH-UHFFFAOYSA-N
XLogP-1.02
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one?
The IUPAC name of 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one (CID 75244016) is 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one.
What is the SMILES notation for 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one?
The canonical SMILES for 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one is O=C1NCC=CCN1C1OC(CO)C(O)C1F.
What is the InChIKey of 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one?
The InChIKey is FHJRJJBDJACZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O4/c11-7-8(15)6(5-14)17-9(7)13-4-2-1-3-12-10(13)16/h1-2,6-9,14-15H,3-5H2,(H,12,16).
What are the key properties of 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one?
3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one has a molecular weight of 246.24 g/mol, XLogP of -1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one is sourced from PubChem (CID 75244016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).