(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

C18H25FN2O — CID 134710666

IUPAC(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
SMILESCc1c(F)cccc1CN1CCN2[C@@H](COC[C@@H]2C2CC2)C1
InChIInChI=1S/C18H25FN2O/c1-13-15(3-2-4-17(13)19)9-20-7-8-21-16(10-20)11-22-12-18(21)14-5-6-14/h2-4,14,16,18H,5-12H2,1H3/t16-,18-/m1/s1
InChIKeyQGXGETVOHJOSPN-SJLPKXTDSA-N
MW304.41 g/mol
LogP2.43
Rot. Bonds3

About (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

(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 (PubChem CID 134710666) has the molecular formula C18H25FN2O and a molecular weight of 304.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134710666
Molecular FormulaC18H25FN2O
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name(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
SMILESCc1c(F)cccc1CN1CCN2[C@@H](COC[C@@H]2C2CC2)C1
InChIInChI=1S/C18H25FN2O/c1-13-15(3-2-4-17(13)19)9-20-7-8-21-16(10-20)11-22-12-18(21)14-5-6-14/h2-4,14,16,18H,5-12H2,1H3/t16-,18-/m1/s1
InChIKeyQGXGETVOHJOSPN-SJLPKXTDSA-N
XLogP2.43
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134711650
(4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134712616
(4S,9aR)-8-[(4-chloro-1-methylindazol-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 154821468
(4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134712290
(4aR,8aR)-6-[(3-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 124806330
1-[(3-fluoro-2-methylphenyl)methyl]piperidin-4-amine
CID 11368047
(4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155918299
(4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134696694
(4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 157016573
1-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-naphthalen-1-ylethanone
CID 134711292
(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
3-[[4-[(3S)-1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]methyl]pyridine
CID 42293192

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(F)cccc1CN1CCN2[C@@H](COC[C@@H]2C2CC2)C1.
What is the InChIKey of (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?
The InChIKey is QGXGETVOHJOSPN-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H25FN2O/c1-13-15(3-2-4-17(13)19)9-20-7-8-21-16(10-20)11-22-12-18(21)14-5-6-14/h2-4,14,16,18H,5-12H2,1H3/t16-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 304.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134710666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).