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

C24H22F3N7O2 — CID 123730840

IUPAC1-[(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
SMILES[C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cc(F)c(-n5cnnn5)cc4F)C[C@@H]3CO2)c1C
InChIInChI=1S/C24H22F3N7O2/c1-14-17(3-4-18(25)24(14)28-2)22-11-32-5-6-33(10-16(32)12-36-22)23(35)8-15-7-20(27)21(9-19(15)26)34-13-29-30-31-34/h3-4,7,9,13,16,22H,5-6,8,10-12H2,1H3/t16-,22+/m1/s1
InChIKeyDQHGGIBBXZUPGD-ZHRRBRCNSA-N
MW497.48 g/mol
LogP2.77
Rot. Bonds4

About 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

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 (PubChem CID 123730840) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID123730840
Molecular FormulaC24H22F3N7O2
Molecular Weight497.48 g/mol
Exact Mass497.18
IUPAC Name1-[(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
SMILES[C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cc(F)c(-n5cnnn5)cc4F)C[C@@H]3CO2)c1C
InChIInChI=1S/C24H22F3N7O2/c1-14-17(3-4-18(25)24(14)28-2)22-11-32-5-6-33(10-16(32)12-36-22)23(35)8-15-7-20(27)21(9-19(15)26)34-13-29-30-31-34/h3-4,7,9,13,16,22H,5-6,8,10-12H2,1H3/t16-,22+/m1/s1
InChIKeyDQHGGIBBXZUPGD-ZHRRBRCNSA-N
XLogP2.77
TPSA80.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cc(F)c(-n5cnnn5)cc4F)C[C@@H]3CO2)c1C.
What is the InChIKey of 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?
The InChIKey is DQHGGIBBXZUPGD-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c1-14-17(3-4-18(25)24(14)28-2)22-11-32-5-6-33(10-16(32)12-36-22)23(35)8-15-7-20(27)21(9-19(15)26)34-13-29-30-31-34/h3-4,7,9,13,16,22H,5-6,8,10-12H2,1H3/t16-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 497.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123730840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).