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

C10H14F2N2O4 — CID 46917103

IUPAC3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
SMILESO=C1NCC=CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C10H14F2N2O4/c11-10(12)7(16)6(5-15)18-8(10)14-4-2-1-3-13-9(14)17/h1-2,6-8,15-16H,3-5H2,(H,13,17)/t6-,7-,8-/m1/s1
InChIKeySNRKAOGJCXPPSV-BWZBUEFSSA-N
MW264.23 g/mol
LogP-0.72
Rot. Bonds2

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

3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one (PubChem CID 46917103) has the molecular formula C10H14F2N2O4 and a molecular weight of 264.23 g/mol. Its IUPAC name is 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one.

Molecular Properties

Compound Name3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
PubChem CID46917103
Molecular FormulaC10H14F2N2O4
Molecular Weight264.23 g/mol
Exact Mass264.09
IUPAC Name3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
SMILESO=C1NCC=CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C10H14F2N2O4/c11-10(12)7(16)6(5-15)18-8(10)14-4-2-1-3-13-9(14)17/h1-2,6-8,15-16H,3-5H2,(H,13,17)/t6-,7-,8-/m1/s1
InChIKeySNRKAOGJCXPPSV-BWZBUEFSSA-N
XLogP-0.72
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 5-0.72
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-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one?
The IUPAC name of 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one (CID 46917103) is 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one.
What is the SMILES notation for 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one?
The canonical SMILES for 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one is O=C1NCC=CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F.
What is the InChIKey of 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one?
The InChIKey is SNRKAOGJCXPPSV-BWZBUEFSSA-N. The full InChI is InChI=1S/C10H14F2N2O4/c11-10(12)7(16)6(5-15)18-8(10)14-4-2-1-3-13-9(14)17/h1-2,6-8,15-16H,3-5H2,(H,13,17)/t6-,7-,8-/m1/s1.
What are the key properties of 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one?
3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one has a molecular weight of 264.23 g/mol, XLogP of -0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one is sourced from PubChem (CID 46917103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).