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

C10H14F2N2O3 — CID 126662652

IUPAC3-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
SMILESO=C1NCC=CCN1[C@H]1O[C@H](CO)CC1(F)F
InChIInChI=1S/C10H14F2N2O3/c11-10(12)5-7(6-15)17-8(10)14-4-2-1-3-13-9(14)16/h1-2,7-8,15H,3-6H2,(H,13,16)/t7-,8-/m0/s1
InChIKeyXKDHTCPUYGTBEL-YUMQZZPRSA-N
MW248.23 g/mol
LogP0.31
Rot. Bonds2

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

3-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one (PubChem CID 126662652) has the molecular formula C10H14F2N2O3 and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one.

Molecular Properties

Compound Name3-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
PubChem CID126662652
Molecular FormulaC10H14F2N2O3
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name3-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
SMILESO=C1NCC=CCN1[C@H]1O[C@H](CO)CC1(F)F
InChIInChI=1S/C10H14F2N2O3/c11-10(12)5-7(6-15)17-8(10)14-4-2-1-3-13-9(14)16/h1-2,7-8,15H,3-6H2,(H,13,16)/t7-,8-/m0/s1
InChIKeyXKDHTCPUYGTBEL-YUMQZZPRSA-N
XLogP0.31
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one?
The IUPAC name of 3-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one (CID 126662652) is 3-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one.
What is the SMILES notation for 3-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one?
The canonical SMILES for 3-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one is O=C1NCC=CCN1[C@H]1O[C@H](CO)CC1(F)F.
What is the InChIKey of 3-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one?
The InChIKey is XKDHTCPUYGTBEL-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H14F2N2O3/c11-10(12)5-7(6-15)17-8(10)14-4-2-1-3-13-9(14)16/h1-2,7-8,15H,3-6H2,(H,13,16)/t7-,8-/m0/s1.
What are the key properties of 3-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one?
3-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one has a molecular weight of 248.23 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one is sourced from PubChem (CID 126662652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).