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

C23H30FN3O3S — CID 66930693

IUPAC(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propoxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCCOc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIInChI=1S/C23H30FN3O3S/c1-3-12-30-22-9-4-6-19(13-22)16-26-11-10-23(15-18(26)2)17-25-31(28,29)27(23)21-8-5-7-20(24)14-21/h4-9,13-14,18,25H,3,10-12,15-17H2,1-2H3/t18-,23+/m0/s1
InChIKeyKMPNAVMNUBHZKH-FDDCHVKYSA-N
MW447.58 g/mol
LogP3.69
Rot. Bonds6

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

(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propoxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 66930693) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propoxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propoxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID66930693
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propoxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCCOc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIInChI=1S/C23H30FN3O3S/c1-3-12-30-22-9-4-6-19(13-22)16-26-11-10-23(15-18(26)2)17-25-31(28,29)27(23)21-8-5-7-20(24)14-21/h4-9,13-14,18,25H,3,10-12,15-17H2,1-2H3/t18-,23+/m0/s1
InChIKeyKMPNAVMNUBHZKH-FDDCHVKYSA-N
XLogP3.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propoxyphenyl)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)-7-methyl-8-[(3-propoxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propoxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 66930693) is (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propoxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propoxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propoxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is CCCOc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1.
What is the InChIKey of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propoxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is KMPNAVMNUBHZKH-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-3-12-30-22-9-4-6-19(13-22)16-26-11-10-23(15-18(26)2)17-25-31(28,29)27(23)21-8-5-7-20(24)14-21/h4-9,13-14,18,25H,3,10-12,15-17H2,1-2H3/t18-,23+/m0/s1.
What are the key properties of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propoxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propoxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 447.58 g/mol, XLogP of 3.69, 6 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)-7-methyl-8-[(3-propoxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 66930693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).