1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone

C23H23FN8O2 — CID 123564548

IUPAC1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
SMILES[C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1C
InChIInChI=1S/C23H23FN8O2/c1-15-18(4-5-19(24)23(15)25-2)20-12-30-7-8-31(11-17(30)13-34-20)22(33)9-16-3-6-21(26-10-16)32-14-27-28-29-32/h3-6,10,14,17,20H,7-9,11-13H2,1H3/t17-,20-/m0/s1
InChIKeyGAFKNQWPTPKHQT-PXNSSMCTSA-N
MW462.49 g/mol
LogP1.88
Rot. Bonds4

About 1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone

1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone (PubChem CID 123564548) has the molecular formula C23H23FN8O2 and a molecular weight of 462.49 g/mol. Its IUPAC name is 1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
PubChem CID123564548
Molecular FormulaC23H23FN8O2
Molecular Weight462.49 g/mol
Exact Mass462.19
IUPAC Name1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
SMILES[C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1C
InChIInChI=1S/C23H23FN8O2/c1-15-18(4-5-19(24)23(15)25-2)20-12-30-7-8-31(11-17(30)13-34-20)22(33)9-16-3-6-21(26-10-16)32-14-27-28-29-32/h3-6,10,14,17,20H,7-9,11-13H2,1H3/t17-,20-/m0/s1
InChIKeyGAFKNQWPTPKHQT-PXNSSMCTSA-N
XLogP1.88
TPSA93.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone with MolForge

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Related Compounds

3-[(3R,9aS)-8-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 71532367
3-[(3R,9aR)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-methylbenzonitrile
CID 71603551
1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 71603797
6-fluoro-2-methyl-3-[(3S,9aS)-8-{[2-(1H-tetrazol-1-yl)pyrimidin-5-yl]acetyl}octahydropyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile
CID 71603916
ROMK inhibitor 25
CID 71603917
3-((3S,9aS)-8-(2-(5-(1H-tetrazol-1-yl)pyridin-2-yl)acetyl)-octahydropyrazino [2,1-c][1,4]oxazin-3-yl)-6-fluoro-2-methylbenzonitrile
CID 71603918
6-fluoro-2-methyl-3-[(3S,9aS)-8-{[6-(1H-tetrazol-1-yl)pyridin-3-yl]acetyl}octahydropyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile
CID 71603919
3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 71603920
3-[(3R,9aR)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 71603990
3-[(3R,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2,6-difluorobenzonitrile
CID 73353619
3-[(3R,9aS)-8-[2-[2-(tetrazol-1-yl)pyrimidin-5-yl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 89619103
3-[(3R,9aS)-8-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 89619107

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone (CID 123564548) is 1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone is [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1C.
What is the InChIKey of 1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone?
The InChIKey is GAFKNQWPTPKHQT-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H23FN8O2/c1-15-18(4-5-19(24)23(15)25-2)20-12-30-7-8-31(11-17(30)13-34-20)22(33)9-16-3-6-21(26-10-16)32-14-27-28-29-32/h3-6,10,14,17,20H,7-9,11-13H2,1H3/t17-,20-/m0/s1.
What are the key properties of 1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone?
1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone has a molecular weight of 462.49 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 123564548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).