[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone

C22H21FN6O3 — CID 71603637

IUPAC[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(F)c4)n3)C3(CC3)C2)n1
InChIInChI=1S/C22H21FN6O3/c1-32-18-7-3-6-17(25-18)20(30)27-10-11-28(22(13-27)8-9-22)21(31)19-24-14-29(26-19)16-5-2-4-15(23)12-16/h2-7,12,14H,8-11,13H2,1H3
InChIKeyCLBXCDMNKPNWQT-UHFFFAOYSA-N
MW436.45 g/mol
LogP1.94
Rot. Bonds4

About [4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone

[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone (PubChem CID 71603637) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is [4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone
PubChem CID71603637
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(F)c4)n3)C3(CC3)C2)n1
InChIInChI=1S/C22H21FN6O3/c1-32-18-7-3-6-17(25-18)20(30)27-10-11-28(22(13-27)8-9-22)21(31)19-24-14-29(26-19)16-5-2-4-15(23)12-16/h2-7,12,14H,8-11,13H2,1H3
InChIKeyCLBXCDMNKPNWQT-UHFFFAOYSA-N
XLogP1.94
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone?
The IUPAC name of [4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone (CID 71603637) is [4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone.
What is the SMILES notation for [4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone?
The canonical SMILES for [4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone is COc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(F)c4)n3)C3(CC3)C2)n1.
What is the InChIKey of [4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone?
The InChIKey is CLBXCDMNKPNWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-32-18-7-3-6-17(25-18)20(30)27-10-11-28(22(13-27)8-9-22)21(31)19-24-14-29(26-19)16-5-2-4-15(23)12-16/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of [4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone?
[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone has a molecular weight of 436.45 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone is sourced from PubChem (CID 71603637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).