N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide

C20H15F2N3O4 — CID 42212198

IUPACN-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C20H15F2N3O4/c21-14-3-1-11(7-15(14)22)19-13-9-25(6-5-16(13)29-24-19)20(26)23-12-2-4-17-18(8-12)28-10-27-17/h1-4,7-8H,5-6,9-10H2,(H,23,26)
InChIKeyNVFPRRKUZODMCQ-UHFFFAOYSA-N
MW399.35 g/mol
LogP3.94
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide

N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide (PubChem CID 42212198) has the molecular formula C20H15F2N3O4 and a molecular weight of 399.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
PubChem CID42212198
Molecular FormulaC20H15F2N3O4
Molecular Weight399.35 g/mol
Exact Mass399.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C20H15F2N3O4/c21-14-3-1-11(7-15(14)22)19-13-9-25(6-5-16(13)29-24-19)20(26)23-12-2-4-17-18(8-12)28-10-27-17/h1-4,7-8H,5-6,9-10H2,(H,23,26)
InChIKeyNVFPRRKUZODMCQ-UHFFFAOYSA-N
XLogP3.94
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide (CID 42212198) is N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide is O=C(Nc1ccc2c(c1)OCO2)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide?
The InChIKey is NVFPRRKUZODMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O4/c21-14-3-1-11(7-15(14)22)19-13-9-25(6-5-16(13)29-24-19)20(26)23-12-2-4-17-18(8-12)28-10-27-17/h1-4,7-8H,5-6,9-10H2,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide has a molecular weight of 399.35 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide is sourced from PubChem (CID 42212198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).