(5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride

C15H21F3N4O — CID 176951651

IUPAC(5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride
SMILESCc1ncc2c(N3CCOCC(C)[C@H]3C)nc(F)nc2c1F.F.[H][H]
InChIInChI=1S/C15H18F2N4O.FH.H2/c1-8-7-22-5-4-21(10(8)3)14-11-6-18-9(2)12(16)13(11)19-15(17)20-14;;/h6,8,10H,4-5,7H2,1-3H3;2*1H/t8?,10-;;/m1../s1
InChIKeyAAGQDGLLESFACA-OYEQKFOWSA-N
MW330.35 g/mol
LogP2.87
Rot. Bonds1

About (5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride

(5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride (PubChem CID 176951651) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is (5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride.

Molecular Properties

Compound Name(5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride
PubChem CID176951651
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name(5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride
SMILESCc1ncc2c(N3CCOCC(C)[C@H]3C)nc(F)nc2c1F.F.[H][H]
InChIInChI=1S/C15H18F2N4O.FH.H2/c1-8-7-22-5-4-21(10(8)3)14-11-6-18-9(2)12(16)13(11)19-15(17)20-14;;/h6,8,10H,4-5,7H2,1-3H3;2*1H/t8?,10-;;/m1../s1
InChIKeyAAGQDGLLESFACA-OYEQKFOWSA-N
XLogP2.87
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine
CID 172556442
(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
(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
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
2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane
CID 178101246
4-(5-chloro-3-fluoro-2-pyridinyl)-3-methylmorpholine
CID 79727473
3-methyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
CID 130685662

Frequently Asked Questions

What is the IUPAC name of (5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride?
The IUPAC name of (5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride (CID 176951651) is (5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride.
What is the SMILES notation for (5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride?
The canonical SMILES for (5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride is Cc1ncc2c(N3CCOCC(C)[C@H]3C)nc(F)nc2c1F.F.[H][H].
What is the InChIKey of (5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride?
The InChIKey is AAGQDGLLESFACA-OYEQKFOWSA-N. The full InChI is InChI=1S/C15H18F2N4O.FH.H2/c1-8-7-22-5-4-21(10(8)3)14-11-6-18-9(2)12(16)13(11)19-15(17)20-14;;/h6,8,10H,4-5,7H2,1-3H3;2*1H/t8?,10-;;/m1../s1.
What are the key properties of (5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride?
(5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride has a molecular weight of 330.35 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride is sourced from PubChem (CID 176951651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).