[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone

C22H24ClFN2O — CID 138740489

IUPAC[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN3C[C@@H](c4ccc(Cl)cc4)CC[C@@H]3C2)c1F
InChIInChI=1S/C22H24ClFN2O/c1-15-3-2-4-20(21(15)24)22(27)26-12-11-25-13-17(7-10-19(25)14-26)16-5-8-18(23)9-6-16/h2-6,8-9,17,19H,7,10-14H2,1H3/t17-,19+/m0/s1
InChIKeySIEMOZMIVWOMHW-PKOBYXMFSA-N
MW386.90 g/mol
LogP4.49
Rot. Bonds2

About [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone

[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone (PubChem CID 138740489) has the molecular formula C22H24ClFN2O and a molecular weight of 386.90 g/mol. Its IUPAC name is [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone
PubChem CID138740489
Molecular FormulaC22H24ClFN2O
Molecular Weight386.90 g/mol
Exact Mass386.16
IUPAC Name[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN3C[C@@H](c4ccc(Cl)cc4)CC[C@@H]3C2)c1F
InChIInChI=1S/C22H24ClFN2O/c1-15-3-2-4-20(21(15)24)22(27)26-12-11-25-13-17(7-10-19(25)14-26)16-5-8-18(23)9-6-16/h2-6,8-9,17,19H,7,10-14H2,1H3/t17-,19+/m0/s1
InChIKeySIEMOZMIVWOMHW-PKOBYXMFSA-N
XLogP4.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone?
The IUPAC name of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone (CID 138740489) is [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone?
The canonical SMILES for [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCN3C[C@@H](c4ccc(Cl)cc4)CC[C@@H]3C2)c1F.
What is the InChIKey of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone?
The InChIKey is SIEMOZMIVWOMHW-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H24ClFN2O/c1-15-3-2-4-20(21(15)24)22(27)26-12-11-25-13-17(7-10-19(25)14-26)16-5-8-18(23)9-6-16/h2-6,8-9,17,19H,7,10-14H2,1H3/t17-,19+/m0/s1.
What are the key properties of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone?
[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone has a molecular weight of 386.90 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 138740489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).