(1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride

C15H19F3N4O — CID 176951483

IUPAC(1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride
SMILESCc1ncc2c(N3CCOC[C@H]4C(C)[C@H]43)nc(F)nc2c1F.F.[H][H]
InChIInChI=1S/C15H16F2N4O.FH.H2/c1-7-10-6-22-4-3-21(13(7)10)14-9-5-18-8(2)11(16)12(9)19-15(17)20-14;;/h5,7,10,13H,3-4,6H2,1-2H3;2*1H/t7?,10-,13+;;/m0../s1
InChIKeyYYWRCXXYSGNTEM-WYYMRLAZSA-N
MW328.34 g/mol
LogP2.48
Rot. Bonds1

About (1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride

(1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride (PubChem CID 176951483) has the molecular formula C15H19F3N4O and a molecular weight of 328.34 g/mol. Its IUPAC name is (1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride.

Molecular Properties

Compound Name(1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride
PubChem CID176951483
Molecular FormulaC15H19F3N4O
Molecular Weight328.34 g/mol
Exact Mass328.15
IUPAC Name(1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride
SMILESCc1ncc2c(N3CCOC[C@H]4C(C)[C@H]43)nc(F)nc2c1F.F.[H][H]
InChIInChI=1S/C15H16F2N4O.FH.H2/c1-7-10-6-22-4-3-21(13(7)10)14-9-5-18-8(2)11(16)12(9)19-15(17)20-14;;/h5,7,10,13H,3-4,6H2,1-2H3;2*1H/t7?,10-,13+;;/m0../s1
InChIKeyYYWRCXXYSGNTEM-WYYMRLAZSA-N
XLogP2.48
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride with MolForge

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Related Compounds

(5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride
CID 176951651
(1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 176776217
(7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane
CID 176776221
(3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine
CID 172556442
(1R,7S,8R)-2-(2,7-dichloro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 177267548
(1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 178101600
8-fluoro-7-(6-fluoro-5-methylisoquinolin-4-yl)-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951314
3-methyl-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)morpholine
CID 133409128
4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 176951390
4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 166139873
1-[4-(3,6-dimethylpyrazin-2-yl)morpholin-3-yl]-N-methylmethanamine
CID 83104328
ethane;(3R)-3-methyl-4-[2-methyl-5-[(3S)-3-methylmorpholin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine
CID 168921452

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride?
The IUPAC name of (1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride (CID 176951483) is (1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride.
What is the SMILES notation for (1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride?
The canonical SMILES for (1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride is Cc1ncc2c(N3CCOC[C@H]4C(C)[C@H]43)nc(F)nc2c1F.F.[H][H].
What is the InChIKey of (1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride?
The InChIKey is YYWRCXXYSGNTEM-WYYMRLAZSA-N. The full InChI is InChI=1S/C15H16F2N4O.FH.H2/c1-7-10-6-22-4-3-21(13(7)10)14-9-5-18-8(2)11(16)12(9)19-15(17)20-14;;/h5,7,10,13H,3-4,6H2,1-2H3;2*1H/t7?,10-,13+;;/m0../s1.
What are the key properties of (1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride?
(1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride has a molecular weight of 328.34 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride is sourced from PubChem (CID 176951483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).