N-[1-[(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 90428244

IUPACN-[1-[(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(C2O[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-OJDRRSAWSA-N
MW425.34 g/mol
LogP0.15
Rot. Bonds4

About N-[1-[(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-[(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 90428244) has the molecular formula C18H17F2N3O7 and a molecular weight of 425.34 g/mol. Its IUPAC name is N-[1-[(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-[(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 CID90428244
Molecular FormulaC18H17F2N3O7
Molecular Weight425.34 g/mol
Exact Mass425.10
IUPAC NameN-[1-[(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(C2O[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-OJDRRSAWSA-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-[(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

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Related Compounds

N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-chromene-7-carboxamide
CID 90436326
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-1,3-benzodioxole-5-carboxamide
CID 140703537
6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide
CID 126715340
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 118356552
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 157055098
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide
CID 140703565
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methylpyridine-3-carboxamide
CID 151650088
N-[1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 144625625
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,5-dimethoxy-4-methylbenzamide
CID 161308062
N-[1-[(2R,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 135126899
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654

Frequently Asked Questions

What is the IUPAC name of N-[1-[(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-[(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 90428244) is N-[1-[(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-[(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-[(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(C2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-[(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-OJDRRSAWSA-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-[(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-[(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-[(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 90428244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).