1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone

C21H27FN4O2 — CID 51908404

IUPAC1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone
SMILESCOc1ccc(F)c(CN2CCC[C@@]3(CCN(C(=O)Cn4ccnc4)C3)C2)c1
InChIInChI=1S/C21H27FN4O2/c1-28-18-3-4-19(22)17(11-18)12-24-8-2-5-21(14-24)6-9-26(15-21)20(27)13-25-10-7-23-16-25/h3-4,7,10-11,16H,2,5-6,8-9,12-15H2,1H3/t21-/m1/s1
InChIKeyKDCHDWSONZXDML-OAQYLSRUSA-N
MW386.47 g/mol
LogP2.55
Rot. Bonds5

About 1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone

1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone (PubChem CID 51908404) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone.

Molecular Properties

Compound Name1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone
PubChem CID51908404
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone
SMILESCOc1ccc(F)c(CN2CCC[C@@]3(CCN(C(=O)Cn4ccnc4)C3)C2)c1
InChIInChI=1S/C21H27FN4O2/c1-28-18-3-4-19(22)17(11-18)12-24-8-2-5-21(14-24)6-9-26(15-21)20(27)13-25-10-7-23-16-25/h3-4,7,10-11,16H,2,5-6,8-9,12-15H2,1H3/t21-/m1/s1
InChIKeyKDCHDWSONZXDML-OAQYLSRUSA-N
XLogP2.55
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone?
The IUPAC name of 1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone (CID 51908404) is 1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone.
What is the SMILES notation for 1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone?
The canonical SMILES for 1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone is COc1ccc(F)c(CN2CCC[C@@]3(CCN(C(=O)Cn4ccnc4)C3)C2)c1.
What is the InChIKey of 1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone?
The InChIKey is KDCHDWSONZXDML-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-28-18-3-4-19(22)17(11-18)12-24-8-2-5-21(14-24)6-9-26(15-21)20(27)13-25-10-7-23-16-25/h3-4,7,10-11,16H,2,5-6,8-9,12-15H2,1H3/t21-/m1/s1.
What are the key properties of 1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone?
1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone has a molecular weight of 386.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-imidazol-1-ylethanone is sourced from PubChem (CID 51908404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).