(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol

C11H16F2N2O3 — CID 89023387

IUPAC(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol
SMILESC=C1NCC=CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C11H16F2N2O3/c1-7-14-4-2-3-5-15(7)10-11(12,13)9(17)8(6-16)18-10/h2-3,8-10,14,16-17H,1,4-6H2/t8-,9-,10-/m1/s1
InChIKeyYQLFKZSFZKUJQJ-OPRDCNLKSA-N
MW262.26 g/mol
LogP-0.37
Rot. Bonds2

About (2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol

(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol (PubChem CID 89023387) has the molecular formula C11H16F2N2O3 and a molecular weight of 262.26 g/mol. Its IUPAC name is (2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol
PubChem CID89023387
Molecular FormulaC11H16F2N2O3
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol
SMILESC=C1NCC=CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C11H16F2N2O3/c1-7-14-4-2-3-5-15(7)10-11(12,13)9(17)8(6-16)18-10/h2-3,8-10,14,16-17H,1,4-6H2/t8-,9-,10-/m1/s1
InChIKeyYQLFKZSFZKUJQJ-OPRDCNLKSA-N
XLogP-0.37
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol?
The IUPAC name of (2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol (CID 89023387) is (2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol?
The canonical SMILES for (2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol is C=C1NCC=CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F.
What is the InChIKey of (2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol?
The InChIKey is YQLFKZSFZKUJQJ-OPRDCNLKSA-N. The full InChI is InChI=1S/C11H16F2N2O3/c1-7-14-4-2-3-5-15(7)10-11(12,13)9(17)8(6-16)18-10/h2-3,8-10,14,16-17H,1,4-6H2/t8-,9-,10-/m1/s1.
What are the key properties of (2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol?
(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol has a molecular weight of 262.26 g/mol, XLogP of -0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-(2-methylidene-4,7-dihydro-1H-1,3-diazepin-3-yl)oxolan-3-ol is sourced from PubChem (CID 89023387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).