(4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C21H26N2O — CID 155909122

IUPAC(4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESC[C@H]1COC[C@H]2CN(Cc3ccccc3-c3ccccc3)CCN21
InChIInChI=1S/C21H26N2O/c1-17-15-24-16-20-14-22(11-12-23(17)20)13-19-9-5-6-10-21(19)18-7-3-2-4-8-18/h2-10,17,20H,11-16H2,1H3/t17-,20+/m0/s1
InChIKeyLRUCJPLIGOWUHM-FXAWDEMLSA-N
MW322.45 g/mol
LogP3.26
Rot. Bonds3

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

(4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 155909122) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID155909122
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESC[C@H]1COC[C@H]2CN(Cc3ccccc3-c3ccccc3)CCN21
InChIInChI=1S/C21H26N2O/c1-17-15-24-16-20-14-22(11-12-23(17)20)13-19-9-5-6-10-21(19)18-7-3-2-4-8-18/h2-10,17,20H,11-16H2,1H3/t17-,20+/m0/s1
InChIKeyLRUCJPLIGOWUHM-FXAWDEMLSA-N
XLogP3.26
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4S,9aR)-8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155909707
(4aR)-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline
CID 151381048
2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile
CID 155914642
1-[(2-phenylphenyl)methyl]azetidin-3-ol
CID 141021378
(4S,9aR)-4-cyclopropyl-8-[(3-fluoro-2-methylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134710666
(4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134713607
[2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]phenyl]methanamine
CID 16774933
4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 134706855
(3aR,6aS)-2-[(2-phenylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138806797
N-[[(3S)-1-[(2-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 95217230
2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol
CID 167685812
2-methyl-1-[(2-phenylphenyl)methyl]-2,3-dihydroindole
CID 70112663

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 155909122) is (4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is C[C@H]1COC[C@H]2CN(Cc3ccccc3-c3ccccc3)CCN21.
What is the InChIKey of (4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is LRUCJPLIGOWUHM-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H26N2O/c1-17-15-24-16-20-14-22(11-12-23(17)20)13-19-9-5-6-10-21(19)18-7-3-2-4-8-18/h2-10,17,20H,11-16H2,1H3/t17-,20+/m0/s1.
What are the key properties of (4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 322.45 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 155909122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).