(7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C20H25FN4 — CID 22940603

IUPAC(7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESFc1cnc(N2CCN3C[C@H](CCc4ccccc4)CC[C@H]3C2)nc1
InChIInChI=1S/C20H25FN4/c21-18-12-22-20(23-13-18)25-11-10-24-14-17(8-9-19(24)15-25)7-6-16-4-2-1-3-5-16/h1-5,12-13,17,19H,6-11,14-15H2/t17-,19+/m1/s1
InChIKeyMLNOFPHBMSVWII-MJGOQNOKSA-N
MW340.45 g/mol
LogP3.15
Rot. Bonds4

About (7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 22940603) has the molecular formula C20H25FN4 and a molecular weight of 340.45 g/mol. Its IUPAC name is (7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID22940603
Molecular FormulaC20H25FN4
Molecular Weight340.45 g/mol
Exact Mass340.21
IUPAC Name(7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESFc1cnc(N2CCN3C[C@H](CCc4ccccc4)CC[C@H]3C2)nc1
InChIInChI=1S/C20H25FN4/c21-18-12-22-20(23-13-18)25-11-10-24-14-17(8-9-19(24)15-25)7-6-16-4-2-1-3-5-16/h1-5,12-13,17,19H,6-11,14-15H2/t17-,19+/m1/s1
InChIKeyMLNOFPHBMSVWII-MJGOQNOKSA-N
XLogP3.15
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine with MolForge

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Related Compounds

(7R)-7-[(4-fluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 58863400
(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 10133870
(7S,9aS)-7-[(3,5-difluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 10156496
(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(3-nitrophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69430919
2-[3-[[(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methoxy]phenyl]ethanol
CID 139888088
methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate
CID 10202142
1-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]piperidin-4-amine
CID 104606397
2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 20682336
2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]ethanamine
CID 114802329
3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 104605891
(10aS)-2-(5-fluoropyrimidin-2-yl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole
CID 175747980
3-[[4-[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]methyl]pyridine
CID 56880067

Frequently Asked Questions

What is the IUPAC name of (7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 22940603) is (7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is Fc1cnc(N2CCN3C[C@H](CCc4ccccc4)CC[C@H]3C2)nc1.
What is the InChIKey of (7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is MLNOFPHBMSVWII-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H25FN4/c21-18-12-22-20(23-13-18)25-11-10-24-14-17(8-9-19(24)15-25)7-6-16-4-2-1-3-5-16/h1-5,12-13,17,19H,6-11,14-15H2/t17-,19+/m1/s1.
What are the key properties of (7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 340.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(2-phenylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 22940603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).