azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone

C16H14ClF2N3O2 — CID 130366739

IUPACazetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone
SMILESO=C(c1nn2c(c1-c1cc(F)c(Cl)cc1F)OCCC2)N1CCC1
InChIInChI=1S/C16H14ClF2N3O2/c17-10-8-11(18)9(7-12(10)19)13-14(15(23)21-3-1-4-21)20-22-5-2-6-24-16(13)22/h7-8H,1-6H2
InChIKeyLTQPXIUEDFTWNR-UHFFFAOYSA-N
MW353.76 g/mol
LogP3.11
Rot. Bonds2

About azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone

azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone (PubChem CID 130366739) has the molecular formula C16H14ClF2N3O2 and a molecular weight of 353.76 g/mol. Its IUPAC name is azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone
PubChem CID130366739
Molecular FormulaC16H14ClF2N3O2
Molecular Weight353.76 g/mol
Exact Mass353.07
IUPAC Nameazetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone
SMILESO=C(c1nn2c(c1-c1cc(F)c(Cl)cc1F)OCCC2)N1CCC1
InChIInChI=1S/C16H14ClF2N3O2/c17-10-8-11(18)9(7-12(10)19)13-14(15(23)21-3-1-4-21)20-22-5-2-6-24-16(13)22/h7-8H,1-6H2
InChIKeyLTQPXIUEDFTWNR-UHFFFAOYSA-N
XLogP3.11
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

US10323042, Example 7
CID 130366728
US10323042, Example 1
CID 130366758
US10323042, Example 32
CID 130380505
US10323042, Example 44
CID 130380575
US10323042, Example 58
CID 130380482
US10738063, Example 58
CID 155884362
azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;hydrochloride
CID 145949856
4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-ethoxy-2-methyl-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(2H)-one
CID 86292191
US10323042, Example 4
CID 130366734
US10323042, Example 8
CID 130380356
US10323042, Example 40
CID 130380357
US10323042, Example 37
CID 130380359

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?
The IUPAC name of azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone (CID 130366739) is azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?
The canonical SMILES for azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone is O=C(c1nn2c(c1-c1cc(F)c(Cl)cc1F)OCCC2)N1CCC1.
What is the InChIKey of azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?
The InChIKey is LTQPXIUEDFTWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3O2/c17-10-8-11(18)9(7-12(10)19)13-14(15(23)21-3-1-4-21)20-22-5-2-6-24-16(13)22/h7-8H,1-6H2.
What are the key properties of azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?
azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone has a molecular weight of 353.76 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone is sourced from PubChem (CID 130366739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).