3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile

C24H25FN8O — CID 126582008

IUPAC3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile
SMILESCc1c(C2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)C[C@H]3CN2)ccc(F)c1C#N
InChIInChI=1S/C24H25FN8O/c1-16-20(6-7-22(25)21(16)11-26)23-14-31-8-9-32(13-19(31)12-27-23)24(34)10-17-2-4-18(5-3-17)33-15-28-29-30-33/h2-7,15,19,23,27H,8-10,12-14H2,1H3/t19-,23?/m1/s1
InChIKeyKLHDJZPXFSHZFA-HWYAHNCWSA-N
MW460.52 g/mol
LogP1.38
Rot. Bonds4

About 3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile

3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile (PubChem CID 126582008) has the molecular formula C24H25FN8O and a molecular weight of 460.52 g/mol. Its IUPAC name is 3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile
PubChem CID126582008
Molecular FormulaC24H25FN8O
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile
SMILESCc1c(C2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)C[C@H]3CN2)ccc(F)c1C#N
InChIInChI=1S/C24H25FN8O/c1-16-20(6-7-22(25)21(16)11-26)23-14-31-8-9-32(13-19(31)12-27-23)24(34)10-17-2-4-18(5-3-17)33-15-28-29-30-33/h2-7,15,19,23,27H,8-10,12-14H2,1H3/t19-,23?/m1/s1
InChIKeyKLHDJZPXFSHZFA-HWYAHNCWSA-N
XLogP1.38
TPSA102.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile with MolForge

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Related Compounds

6-fluoro-2-methyl-3-[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]benzonitrile
CID 78129485
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
3-[8-[2-[4-ethyl-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 78129450
4-methyl-5-[8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one
CID 123881133
3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 130439318
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-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 120656068
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 111561769
3-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 71603422
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 120656067
5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-chloro-3H-2-benzofuran-1-one
CID 76901097
4-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
CID 67518221

Frequently Asked Questions

What is the IUPAC name of 3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile?
The IUPAC name of 3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile (CID 126582008) is 3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile.
What is the SMILES notation for 3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile?
The canonical SMILES for 3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile is Cc1c(C2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)C[C@H]3CN2)ccc(F)c1C#N.
What is the InChIKey of 3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile?
The InChIKey is KLHDJZPXFSHZFA-HWYAHNCWSA-N. The full InChI is InChI=1S/C24H25FN8O/c1-16-20(6-7-22(25)21(16)11-26)23-14-31-8-9-32(13-19(31)12-27-23)24(34)10-17-2-4-18(5-3-17)33-15-28-29-30-33/h2-7,15,19,23,27H,8-10,12-14H2,1H3/t19-,23?/m1/s1.
What are the key properties of 3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile?
3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile has a molecular weight of 460.52 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile is sourced from PubChem (CID 126582008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).