N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C18H17F2N3O7 — CID 162662002

IUPACN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17F2N3O7/c19-18(20)14(25)12(8-24)30-16(18)23-4-3-13(22-17(23)27)21-15(26)9-1-2-10-11(7-9)29-6-5-28-10/h1-4,7,12,14,16,24-25H,5-6,8H2,(H,21,22,26,27)/t12-,14-,16-/m1/s1
InChIKeyUVATVLKBHVKNRV-XNRPHZJLSA-N
MW425.34 g/mol
LogP0.15
Rot. Bonds4

About N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 162662002) has the molecular formula C18H17F2N3O7 and a molecular weight of 425.34 g/mol. Its IUPAC name is N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID162662002
Molecular FormulaC18H17F2N3O7
Molecular Weight425.34 g/mol
Exact Mass425.10
IUPAC NameN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17F2N3O7/c19-18(20)14(25)12(8-24)30-16(18)23-4-3-13(22-17(23)27)21-15(26)9-1-2-10-11(7-9)29-6-5-28-10/h1-4,7,12,14,16,24-25H,5-6,8H2,(H,21,22,26,27)/t12-,14-,16-/m1/s1
InChIKeyUVATVLKBHVKNRV-XNRPHZJLSA-N
XLogP0.15
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 162662002) is N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is UVATVLKBHVKNRV-XNRPHZJLSA-N. The full InChI is InChI=1S/C18H17F2N3O7/c19-18(20)14(25)12(8-24)30-16(18)23-4-3-13(22-17(23)27)21-15(26)9-1-2-10-11(7-9)29-6-5-28-10/h1-4,7,12,14,16,24-25H,5-6,8H2,(H,21,22,26,27)/t12-,14-,16-/m1/s1.
What are the key properties of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 425.34 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 162662002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).