3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole

C21H27FN4O2 — CID 146066251

IUPAC3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole
SMILESCN1CC[C@]2(C1)CN(C1CCOCC1)C[C@H]2c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C21H27FN4O2/c1-25-9-8-21(13-25)14-26(17-6-10-27-11-7-17)12-18(21)20-23-19(24-28-20)15-2-4-16(22)5-3-15/h2-5,17-18H,6-14H2,1H3/t18-,21-/m0/s1
InChIKeyDNCINAQGPQZRIV-RXVVDRJESA-N
MW386.47 g/mol
LogP2.78
Rot. Bonds3

About 3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole

3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole (PubChem CID 146066251) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole
PubChem CID146066251
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole
SMILESCN1CC[C@]2(C1)CN(C1CCOCC1)C[C@H]2c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C21H27FN4O2/c1-25-9-8-21(13-25)14-26(17-6-10-27-11-7-17)12-18(21)20-23-19(24-28-20)15-2-4-16(22)5-3-15/h2-5,17-18H,6-14H2,1H3/t18-,21-/m0/s1
InChIKeyDNCINAQGPQZRIV-RXVVDRJESA-N
XLogP2.78
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole (CID 146066251) is 3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole is CN1CC[C@]2(C1)CN(C1CCOCC1)C[C@H]2c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole?
The InChIKey is DNCINAQGPQZRIV-RXVVDRJESA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-25-9-8-21(13-25)14-26(17-6-10-27-11-7-17)12-18(21)20-23-19(24-28-20)15-2-4-16(22)5-3-15/h2-5,17-18H,6-14H2,1H3/t18-,21-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole?
3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole has a molecular weight of 386.47 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[(4S,5S)-7-methyl-2-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 146066251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).