5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene

C17H24F2N4O — CID 167173621

IUPAC5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
SMILESCC(C)N1CCN2c3ncc(N4CC(F)(F)C4)cc3OCCC2C1
InChIInChI=1S/C17H24F2N4O/c1-12(2)21-4-5-23-13(9-21)3-6-24-15-7-14(8-20-16(15)23)22-10-17(18,19)11-22/h7-8,12-13H,3-6,9-11H2,1-2H3
InChIKeyIRJPYIPUKHHARD-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.22
Rot. Bonds2

About 5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene

5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene (PubChem CID 167173621) has the molecular formula C17H24F2N4O and a molecular weight of 338.40 g/mol. Its IUPAC name is 5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene.

Molecular Properties

Compound Name5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
PubChem CID167173621
Molecular FormulaC17H24F2N4O
Molecular Weight338.40 g/mol
Exact Mass338.19
IUPAC Name5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
SMILESCC(C)N1CCN2c3ncc(N4CC(F)(F)C4)cc3OCCC2C1
InChIInChI=1S/C17H24F2N4O/c1-12(2)21-4-5-23-13(9-21)3-6-24-15-7-14(8-20-16(15)23)22-10-17(18,19)11-22/h7-8,12-13H,3-6,9-11H2,1-2H3
InChIKeyIRJPYIPUKHHARD-UHFFFAOYSA-N
XLogP2.22
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene with MolForge

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Related Compounds

(11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167172736
(11S)-5-methoxy-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167172640
5-morpholin-4-yl-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167172716
(10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene
CID 167173589
(10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167172630
1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone
CID 167173596
12-propan-2-yl-3,7-dioxa-1,12-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene
CID 167173610
(9R,11R)-9-methyl-13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167173172
4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene
CID 167173886
(6aR)-5,5-difluoro-8-propan-2-yl-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine-3-carbonitrile
CID 167172987
(6aS)-5,5-difluoro-8-propan-2-yl-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine-3-carbonitrile
CID 167172974
5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 167173229

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The IUPAC name of 5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene (CID 167173621) is 5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene.
What is the SMILES notation for 5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The canonical SMILES for 5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene is CC(C)N1CCN2c3ncc(N4CC(F)(F)C4)cc3OCCC2C1.
What is the InChIKey of 5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The InChIKey is IRJPYIPUKHHARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O/c1-12(2)21-4-5-23-13(9-21)3-6-24-15-7-14(8-20-16(15)23)22-10-17(18,19)11-22/h7-8,12-13H,3-6,9-11H2,1-2H3.
What are the key properties of 5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene has a molecular weight of 338.40 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene is sourced from PubChem (CID 167173621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).