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

C20H27FN4O — CID 134704712

IUPAC(4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCCC[C@H]1COC[C@H]2CN(Cc3cnn(-c4cccc(F)c4)c3)CCN12
InChIInChI=1S/C20H27FN4O/c1-2-4-19-14-26-15-20-13-23(7-8-24(19)20)11-16-10-22-25(12-16)18-6-3-5-17(21)9-18/h3,5-6,9-10,12,19-20H,2,4,7-8,11,13-15H2,1H3/t19-,20+/m0/s1
InChIKeyAOONYSMFRQTBQK-VQTJNVASSA-N
MW358.46 g/mol
LogP2.70
Rot. Bonds5

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

(4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 134704712) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is (4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID134704712
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name(4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCCC[C@H]1COC[C@H]2CN(Cc3cnn(-c4cccc(F)c4)c3)CCN12
InChIInChI=1S/C20H27FN4O/c1-2-4-19-14-26-15-20-13-23(7-8-24(19)20)11-16-10-22-25(12-16)18-6-3-5-17(21)9-18/h3,5-6,9-10,12,19-20H,2,4,7-8,11,13-15H2,1H3/t19-,20+/m0/s1
InChIKeyAOONYSMFRQTBQK-VQTJNVASSA-N
XLogP2.70
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-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-[[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)-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
(3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138806025
(2R)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid
CID 125442464
N-[(3R)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide
CID 99954574
(7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856270
4-[[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 77097298
(5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane
CID 97210012
4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride
CID 110170320
5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 166267907
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 131925308
2-[1-(3-fluorophenyl)pyrazol-4-yl]ethanamine
CID 82282985

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 134704712) is (4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is CCC[C@H]1COC[C@H]2CN(Cc3cnn(-c4cccc(F)c4)c3)CCN12.
What is the InChIKey of (4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is AOONYSMFRQTBQK-VQTJNVASSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-2-4-19-14-26-15-20-13-23(7-8-24(19)20)11-16-10-22-25(12-16)18-6-3-5-17(21)9-18/h3,5-6,9-10,12,19-20H,2,4,7-8,11,13-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of (4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 358.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 134704712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).