2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane

C21H31FN2OS2 — CID 45213747

IUPAC2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane
SMILESCOc1ccc(F)c(CN2CCCC3(CCN(C4CSCCSC4)C3)C2)c1
InChIInChI=1S/C21H31FN2OS2/c1-25-19-3-4-20(22)17(11-19)12-23-7-2-5-21(15-23)6-8-24(16-21)18-13-26-9-10-27-14-18/h3-4,11,18H,2,5-10,12-16H2,1H3
InChIKeyAAJUNGJCRPNMJH-UHFFFAOYSA-N
MW410.62 g/mol
LogP3.97
Rot. Bonds4

About 2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane

2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane (PubChem CID 45213747) has the molecular formula C21H31FN2OS2 and a molecular weight of 410.62 g/mol. Its IUPAC name is 2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane
PubChem CID45213747
Molecular FormulaC21H31FN2OS2
Molecular Weight410.62 g/mol
Exact Mass410.19
IUPAC Name2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane
SMILESCOc1ccc(F)c(CN2CCCC3(CCN(C4CSCCSC4)C3)C2)c1
InChIInChI=1S/C21H31FN2OS2/c1-25-19-3-4-20(22)17(11-19)12-23-7-2-5-21(15-23)6-8-24(16-21)18-13-26-9-10-27-14-18/h3-4,11,18H,2,5-10,12-16H2,1H3
InChIKeyAAJUNGJCRPNMJH-UHFFFAOYSA-N
XLogP3.97
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.62
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane with MolForge

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Related Compounds

9-[(2-fluoro-5-methoxyphenyl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane
CID 70751244
(5R)-9-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane
CID 42593843
1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
CID 22372485
[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 26392411
(5S)-9-[(3-methoxyphenyl)methyl]-2-(oxan-4-yl)-2,9-diazaspiro[4.5]decane
CID 97482743
[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 25488539
9-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 102876803
1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperidine
CID 56914097
[3-[(3-chlorophenyl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 23723435
2-[(2,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906879
9-(2-methoxyethyl)-2-[1-(4-methoxyphenyl)piperidin-4-yl]-2,9-diazaspiro[4.5]decane
CID 45222559
(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138807884

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane?
The IUPAC name of 2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane (CID 45213747) is 2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane.
What is the SMILES notation for 2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane?
The canonical SMILES for 2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane is COc1ccc(F)c(CN2CCCC3(CCN(C4CSCCSC4)C3)C2)c1.
What is the InChIKey of 2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane?
The InChIKey is AAJUNGJCRPNMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2OS2/c1-25-19-3-4-20(22)17(11-19)12-23-7-2-5-21(15-23)6-8-24(16-21)18-13-26-9-10-27-14-18/h3-4,11,18H,2,5-10,12-16H2,1H3.
What are the key properties of 2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane?
2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane has a molecular weight of 410.62 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithiepan-6-yl)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane is sourced from PubChem (CID 45213747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).