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

C25H25FN8O2 — CID 71511758

IUPAC3-[(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
SMILESCc1c([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)ccc(F)c1C#N
InChIInChI=1S/C25H25FN8O2/c1-15-17(2-5-21(26)20(15)10-27)23-12-32-8-9-33(11-16(32)13-36-23)25(35)19-3-6-22-18(19)4-7-24(29-22)34-14-28-30-31-34/h2,4-5,7,14,16,19,23H,3,6,8-9,11-13H2,1H3/t16-,19?,23-/m1/s1
InChIKeyGYCBIKXNZSQRRD-QGOLQEDSSA-N
MW488.53 g/mol
LogP1.69
Rot. Bonds3

About 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

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 (PubChem CID 71511758) has the molecular formula C25H25FN8O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID71511758
Molecular FormulaC25H25FN8O2
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Name3-[(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
SMILESCc1c([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)ccc(F)c1C#N
InChIInChI=1S/C25H25FN8O2/c1-15-17(2-5-21(26)20(15)10-27)23-12-32-8-9-33(11-16(32)13-36-23)25(35)19-3-6-22-18(19)4-7-24(29-22)34-14-28-30-31-34/h2,4-5,7,14,16,19,23H,3,6,8-9,11-13H2,1H3/t16-,19?,23-/m1/s1
InChIKeyGYCBIKXNZSQRRD-QGOLQEDSSA-N
XLogP1.69
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)ccc(F)c1C#N.
What is the InChIKey of 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?
The InChIKey is GYCBIKXNZSQRRD-QGOLQEDSSA-N. The full InChI is InChI=1S/C25H25FN8O2/c1-15-17(2-5-21(26)20(15)10-27)23-12-32-8-9-33(11-16(32)13-36-23)25(35)19-3-6-22-18(19)4-7-24(29-22)34-14-28-30-31-34/h2,4-5,7,14,16,19,23H,3,6,8-9,11-13H2,1H3/t16-,19?,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.53 g/mol, XLogP of 1.69, 3 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-(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 is sourced from PubChem (CID 71511758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).