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

C19H19F2N3O7 — CID 162672028

IUPACN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H19F2N3O7/c20-19(21)15(26)13(9-25)31-17(19)24-5-4-14(23-18(24)28)22-16(27)10-2-3-11-12(8-10)30-7-1-6-29-11/h2-5,8,13,15,17,25-26H,1,6-7,9H2,(H,22,23,27,28)/t13-,15-,17-/m1/s1
InChIKeyIOVURBMVMJXMAA-FRFSOERESA-N
MW439.37 g/mol
LogP0.54
Rot. Bonds4

About N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 162672028) 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]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID162672028
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]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H19F2N3O7/c20-19(21)15(26)13(9-25)31-17(19)24-5-4-14(23-18(24)28)22-16(27)10-2-3-11-12(8-10)30-7-1-6-29-11/h2-5,8,13,15,17,25-26H,1,6-7,9H2,(H,22,23,27,28)/t13-,15-,17-/m1/s1
InChIKeyIOVURBMVMJXMAA-FRFSOERESA-N
XLogP0.54
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 ≤ 50.54
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]-3,4-dihydro-2H-1,5-benzodioxepine-7-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]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 162672028) is N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-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]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is IOVURBMVMJXMAA-FRFSOERESA-N. The full InChI is InChI=1S/C19H19F2N3O7/c20-19(21)15(26)13(9-25)31-17(19)24-5-4-14(23-18(24)28)22-16(27)10-2-3-11-12(8-10)30-7-1-6-29-11/h2-5,8,13,15,17,25-26H,1,6-7,9H2,(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]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 439.37 g/mol, XLogP of 0.54, 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]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 162672028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).