N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C19H19F2N3O7 — CID 162663639

IUPACN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)Nc1ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n1)OCCO2
InChIInChI=1S/C19H19F2N3O7/c1-9-6-11-12(30-5-4-29-11)7-10(9)16(27)22-14-2-3-24(18(28)23-14)17-19(20,21)15(26)13(8-25)31-17/h2-3,6-7,13,15,17,25-26H,4-5,8H2,1H3,(H,22,23,27,28)/t13-,15-,17-/m1/s1
InChIKeyDETLBXQTXAIQSK-FRFSOERESA-N
MW439.37 g/mol
LogP0.46
Rot. Bonds4

About N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-7-methyl-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]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 162663639) has the molecular formula C19H19F2N3O7 and a molecular weight of 439.37 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]-7-methyl-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]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID162663639
Molecular FormulaC19H19F2N3O7
Molecular Weight439.37 g/mol
Exact Mass439.12
IUPAC NameN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)Nc1ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n1)OCCO2
InChIInChI=1S/C19H19F2N3O7/c1-9-6-11-12(30-5-4-29-11)7-10(9)16(27)22-14-2-3-24(18(28)23-14)17-19(20,21)15(26)13(8-25)31-17/h2-3,6-7,13,15,17,25-26H,4-5,8H2,1H3,(H,22,23,27,28)/t13-,15-,17-/m1/s1
InChIKeyDETLBXQTXAIQSK-FRFSOERESA-N
XLogP0.46
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 50.46
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]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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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]-7-methyl-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]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 162663639) is N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-7-methyl-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]-7-methyl-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]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cc2c(cc1C(=O)Nc1ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n1)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]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is DETLBXQTXAIQSK-FRFSOERESA-N. The full InChI is InChI=1S/C19H19F2N3O7/c1-9-6-11-12(30-5-4-29-11)7-10(9)16(27)22-14-2-3-24(18(28)23-14)17-19(20,21)15(26)13(8-25)31-17/h2-3,6-7,13,15,17,25-26H,4-5,8H2,1H3,(H,22,23,27,28)/t13-,15-,17-/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]-7-methyl-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]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 439.37 g/mol, XLogP of 0.46, 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]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 162663639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).