(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C24H32ClN3O2 — CID 169321023

IUPAC(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCc1cnc(C2CCC(N3C[C@@H]4COCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C24H32ClN3O2/c1-17-13-26-24(30-17)19-4-8-21(9-5-19)28-15-23-16-29-11-10-27(23)14-22(28)12-18-2-6-20(25)7-3-18/h2-3,6-7,13,19,21-23H,4-5,8-12,14-16H2,1H3/t19?,21?,22-,23+/m0/s1
InChIKeyCCABDDBFLYELCG-RRIAHRGQSA-N
MW429.99 g/mol
LogP4.29
Rot. Bonds4

About (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 169321023) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID169321023
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Name(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCc1cnc(C2CCC(N3C[C@@H]4COCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C24H32ClN3O2/c1-17-13-26-24(30-17)19-4-8-21(9-5-19)28-15-23-16-29-11-10-27(23)14-22(28)12-18-2-6-20(25)7-3-18/h2-3,6-7,13,19,21-23H,4-5,8-12,14-16H2,1H3/t19?,21?,22-,23+/m0/s1
InChIKeyCCABDDBFLYELCG-RRIAHRGQSA-N
XLogP4.29
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine with MolForge

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Related Compounds

(5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]morpholine
CID 170358023
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155765909
2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole
CID 170359044
5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
CID 170358829
5-[(4-chlorophenyl)methyl]-N-methyl-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]morpholine-2-carboxamide
CID 170354834
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 170308601
3-[4-[(7S,9aR)-7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765771
tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane
CID 155577050
4-[3-[(4-chlorophenyl)methyl]morpholin-4-yl]cyclohexan-1-amine
CID 175191691
[(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-1-yl] 2,2,2-trifluoroacetate
CID 170308600
3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 137397470
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-cyclohexyl-2-methylmorpholine
CID 170197390

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 169321023) is (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is Cc1cnc(C2CCC(N3C[C@@H]4COCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)o1.
What is the InChIKey of (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is CCABDDBFLYELCG-RRIAHRGQSA-N. The full InChI is InChI=1S/C24H32ClN3O2/c1-17-13-26-24(30-17)19-4-8-21(9-5-19)28-15-23-16-29-11-10-27(23)14-22(28)12-18-2-6-20(25)7-3-18/h2-3,6-7,13,19,21-23H,4-5,8-12,14-16H2,1H3/t19?,21?,22-,23+/m0/s1.
What are the key properties of (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 429.99 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 169321023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).