ethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate

C20H18F2N4O3 — CID 135220691

IUPACethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(-c2c(-c3ccc(F)cc3F)nn3c2OCCC3)ccn1
InChIInChI=1S/C20H18F2N4O3/c1-2-28-20(27)24-16-10-12(6-7-23-16)17-18(14-5-4-13(21)11-15(14)22)25-26-8-3-9-29-19(17)26/h4-7,10-11H,2-3,8-9H2,1H3,(H,23,24,27)
InChIKeyJQBMLFPFRJFLCC-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.24
Rot. Bonds4

About ethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate

ethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate (PubChem CID 135220691) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is ethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate
PubChem CID135220691
Molecular FormulaC20H18F2N4O3
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Nameethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(-c2c(-c3ccc(F)cc3F)nn3c2OCCC3)ccn1
InChIInChI=1S/C20H18F2N4O3/c1-2-28-20(27)24-16-10-12(6-7-23-16)17-18(14-5-4-13(21)11-15(14)22)25-26-8-3-9-29-19(17)26/h4-7,10-11H,2-3,8-9H2,1H3,(H,23,24,27)
InChIKeyJQBMLFPFRJFLCC-UHFFFAOYSA-N
XLogP4.24
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate (CID 135220691) is ethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(-c2c(-c3ccc(F)cc3F)nn3c2OCCC3)ccn1.
What is the InChIKey of ethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate?
The InChIKey is JQBMLFPFRJFLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c1-2-28-20(27)24-16-10-12(6-7-23-16)17-18(14-5-4-13(21)11-15(14)22)25-26-8-3-9-29-19(17)26/h4-7,10-11H,2-3,8-9H2,1H3,(H,23,24,27).
What are the key properties of ethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate?
ethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate has a molecular weight of 400.39 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 135220691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).