(5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

C21H26FN3O3S — CID 66930522

IUPAC(5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCOc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIInChI=1S/C21H26FN3O3S/c1-16-13-21(9-10-24(16)14-17-5-3-8-20(11-17)28-2)15-23-29(26,27)25(21)19-7-4-6-18(22)12-19/h3-8,11-12,16,23H,9-10,13-15H2,1-2H3/t16-,21+/m0/s1
InChIKeyYEHAWYCEGPOXCV-HRAATJIYSA-N
MW419.52 g/mol
LogP2.91
Rot. Bonds4

About (5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

(5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 66930522) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is (5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID66930522
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name(5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCOc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIInChI=1S/C21H26FN3O3S/c1-16-13-21(9-10-24(16)14-17-5-3-8-20(11-17)28-2)15-23-29(26,27)25(21)19-7-4-6-18(22)12-19/h3-8,11-12,16,23H,9-10,13-15H2,1-2H3/t16-,21+/m0/s1
InChIKeyYEHAWYCEGPOXCV-HRAATJIYSA-N
XLogP2.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 66930522) is (5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for (5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is COc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1.
What is the InChIKey of (5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is YEHAWYCEGPOXCV-HRAATJIYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-16-13-21(9-10-24(16)14-17-5-3-8-20(11-17)28-2)15-23-29(26,27)25(21)19-7-4-6-18(22)12-19/h3-8,11-12,16,23H,9-10,13-15H2,1-2H3/t16-,21+/m0/s1.
What are the key properties of (5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
(5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 419.52 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-(3-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 66930522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).