1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

C18H17F2N5O2 — CID 56746045

IUPAC1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(Cn1cncn1)C(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C18H17F2N5O2/c1-11(7-25-10-21-9-22-25)18(26)24-5-4-16-13(8-24)17(23-27-16)12-2-3-14(19)15(20)6-12/h2-3,6,9-11H,4-5,7-8H2,1H3
InChIKeyWBCWFARAIHDRKZ-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.43
Rot. Bonds4

About 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 56746045) has the molecular formula C18H17F2N5O2 and a molecular weight of 373.36 g/mol. Its IUPAC name is 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID56746045
Molecular FormulaC18H17F2N5O2
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(Cn1cncn1)C(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C18H17F2N5O2/c1-11(7-25-10-21-9-22-25)18(26)24-5-4-16-13(8-24)17(23-27-16)12-2-3-14(19)15(20)6-12/h2-3,6,9-11H,4-5,7-8H2,1H3
InChIKeyWBCWFARAIHDRKZ-UHFFFAOYSA-N
XLogP2.43
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (CID 56746045) is 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is CC(Cn1cncn1)C(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1.
What is the InChIKey of 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is WBCWFARAIHDRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O2/c1-11(7-25-10-21-9-22-25)18(26)24-5-4-16-13(8-24)17(23-27-16)12-2-3-14(19)15(20)6-12/h2-3,6,9-11H,4-5,7-8H2,1H3.
What are the key properties of 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 373.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 56746045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).