[(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone

C25H24FN7O2 — CID 123932886

IUPAC[(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone
SMILES[C-]#[N+]c1cc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ccc54)C[C@H]3CO2)ccc1F
InChIInChI=1S/C25H24FN7O2/c1-27-23-11-17(3-7-22(23)26)24-13-31-8-9-32(12-19(31)14-35-24)25(34)21-5-2-16-10-18(4-6-20(16)21)33-15-28-29-30-33/h3-4,6-7,10-11,15,19,21,24H,2,5,8-9,12-14H2/t19-,21?,24+/m0/s1
InChIKeyPPWGGZMLHUAYFM-LDEFDFMYSA-N
MW473.51 g/mol
LogP2.67
Rot. Bonds3

About [(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone

[(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone (PubChem CID 123932886) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is [(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone.

Molecular Properties

Compound Name[(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone
PubChem CID123932886
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC Name[(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone
SMILES[C-]#[N+]c1cc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ccc54)C[C@H]3CO2)ccc1F
InChIInChI=1S/C25H24FN7O2/c1-27-23-11-17(3-7-22(23)26)24-13-31-8-9-32(12-19(31)14-35-24)25(34)21-5-2-16-10-18(4-6-20(16)21)33-15-28-29-30-33/h3-4,6-7,10-11,15,19,21,24H,2,5,8-9,12-14H2/t19-,21?,24+/m0/s1
InChIKeyPPWGGZMLHUAYFM-LDEFDFMYSA-N
XLogP2.67
TPSA80.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone with MolForge

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Related Compounds

3-[(3S,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 90297948
5-[(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]-3H-2-benzofuran-1-one
CID 73347554
(3S)-3-methyl-6-[(3S)-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]-3,4-dihydroisochromen-1-one
CID 140677615
3-[(3S,9aR)-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 71511758
1-[(3R,9aS)-3-(4-isocyano-3-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 161071858
1-[(3R,9aR)-3-(3,5-difluoro-4-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone
CID 122197815
1-[(3S,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-[5-fluoro-6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 122197846
1-[(3S,9aS)-3-(2,4-difluoro-3-isocyanophenyl)-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 122197747
1-[(3R,9aR)-3-(2,4-difluoro-3-isocyanophenyl)-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 122197792
1-[(3R,9aR)-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-[2,5-difluoro-4-(tetrazol-1-yl)phenyl]ethanone
CID 123730840
1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone
CID 153077215
1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 90247563

Frequently Asked Questions

What is the IUPAC name of [(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone?
The IUPAC name of [(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone (CID 123932886) is [(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone.
What is the SMILES notation for [(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone?
The canonical SMILES for [(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone is [C-]#[N+]c1cc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ccc54)C[C@H]3CO2)ccc1F.
What is the InChIKey of [(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone?
The InChIKey is PPWGGZMLHUAYFM-LDEFDFMYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-27-23-11-17(3-7-22(23)26)24-13-31-8-9-32(12-19(31)14-35-24)25(34)21-5-2-16-10-18(4-6-20(16)21)33-15-28-29-30-33/h3-4,6-7,10-11,15,19,21,24H,2,5,8-9,12-14H2/t19-,21?,24+/m0/s1.
What are the key properties of [(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone?
[(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone has a molecular weight of 473.51 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,9aS)-3-(4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[5-(tetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone is sourced from PubChem (CID 123932886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).