1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C19H25N5O2 — CID 155495474

IUPAC1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C19H25N5O2/c25-19(7-4-8-23-15-20-14-21-23)22-9-10-24-17(11-22)12-26-13-18(24)16-5-2-1-3-6-16/h1-3,5-6,14-15,17-18H,4,7-13H2/t17-,18-/m1/s1
InChIKeyZGBAKKZYUDMTNO-QZTJIDSGSA-N
MW355.44 g/mol
LogP1.34
Rot. Bonds5

About 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 155495474) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID155495474
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C19H25N5O2/c25-19(7-4-8-23-15-20-14-21-23)22-9-10-24-17(11-22)12-26-13-18(24)16-5-2-1-3-6-16/h1-3,5-6,14-15,17-18H,4,7-13H2/t17-,18-/m1/s1
InChIKeyZGBAKKZYUDMTNO-QZTJIDSGSA-N
XLogP1.34
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Related Compounds

7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 131915341
1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 136567714
1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 134700820
1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 134705728
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-cyclopent-3-en-1-ylmethanone
CID 155493269
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 154564757
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 50984893
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899700
(3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 70742989
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 155505083
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methyl-3-pyridinyl)methanone
CID 134704949
1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95180594

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 155495474) is 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1.
What is the InChIKey of 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is ZGBAKKZYUDMTNO-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H25N5O2/c25-19(7-4-8-23-15-20-14-21-23)22-9-10-24-17(11-22)12-26-13-18(24)16-5-2-1-3-6-16/h1-3,5-6,14-15,17-18H,4,7-13H2/t17-,18-/m1/s1.
What are the key properties of 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 355.44 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 155495474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).