3-[(3S,9aR)-8-[2-[2-methyl-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

C24H25FN8O2 — CID 71603484

IUPAC3-[(3S,9aR)-8-[2-[2-methyl-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
SMILESCc1nc(-n2cnnn2)ccc1CC(=O)N1CCN2C[C@H](c3ccc(F)c(C#N)c3C)OC[C@H]2C1
InChIInChI=1S/C24H25FN8O2/c1-15-19(4-5-21(25)20(15)10-26)22-12-31-7-8-32(11-18(31)13-35-22)24(34)9-17-3-6-23(28-16(17)2)33-14-27-29-30-33/h3-6,14,18,22H,7-9,11-13H2,1-2H3/t18-,22-/m1/s1
InChIKeyAVLMHJSHZGGQJI-XMSQKQJNSA-N
MW476.52 g/mol
LogP1.51
Rot. Bonds4

About 3-[(3S,9aR)-8-[2-[2-methyl-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

3-[(3S,9aR)-8-[2-[2-methyl-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 (PubChem CID 71603484) has the molecular formula C24H25FN8O2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 3-[(3S,9aR)-8-[2-[2-methyl-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.

Molecular Properties

Compound Name3-[(3S,9aR)-8-[2-[2-methyl-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
PubChem CID71603484
Molecular FormulaC24H25FN8O2
Molecular Weight476.52 g/mol
Exact Mass476.21
IUPAC Name3-[(3S,9aR)-8-[2-[2-methyl-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
SMILESCc1nc(-n2cnnn2)ccc1CC(=O)N1CCN2C[C@H](c3ccc(F)c(C#N)c3C)OC[C@H]2C1
InChIInChI=1S/C24H25FN8O2/c1-15-19(4-5-21(25)20(15)10-26)22-12-31-7-8-32(11-18(31)13-35-22)24(34)9-17-3-6-23(28-16(17)2)33-14-27-29-30-33/h3-6,14,18,22H,7-9,11-13H2,1-2H3/t18-,22-/m1/s1
InChIKeyAVLMHJSHZGGQJI-XMSQKQJNSA-N
XLogP1.51
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[(3S,9aR)-8-[2-[2-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,9aR)-8-[2-[2-methyl-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?
The IUPAC name of 3-[(3S,9aR)-8-[2-[2-methyl-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 71603484) is 3-[(3S,9aR)-8-[2-[2-methyl-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.
What is the SMILES notation for 3-[(3S,9aR)-8-[2-[2-methyl-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?
The canonical SMILES for 3-[(3S,9aR)-8-[2-[2-methyl-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 is Cc1nc(-n2cnnn2)ccc1CC(=O)N1CCN2C[C@H](c3ccc(F)c(C#N)c3C)OC[C@H]2C1.
What is the InChIKey of 3-[(3S,9aR)-8-[2-[2-methyl-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?
The InChIKey is AVLMHJSHZGGQJI-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H25FN8O2/c1-15-19(4-5-21(25)20(15)10-26)22-12-31-7-8-32(11-18(31)13-35-22)24(34)9-17-3-6-23(28-16(17)2)33-14-27-29-30-33/h3-6,14,18,22H,7-9,11-13H2,1-2H3/t18-,22-/m1/s1.
What are the key properties of 3-[(3S,9aR)-8-[2-[2-methyl-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?
3-[(3S,9aR)-8-[2-[2-methyl-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 has a molecular weight of 476.52 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,9aR)-8-[2-[2-methyl-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 is sourced from PubChem (CID 71603484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).