(5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

C21H23FN2O3S — CID 42193574

IUPAC(5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCOc1ccc(F)c(CN2CCC[C@]3(CCN(C(=O)c4ccsc4)C3)C2=O)c1
InChIInChI=1S/C21H23FN2O3S/c1-27-17-3-4-18(22)16(11-17)12-23-8-2-6-21(20(23)26)7-9-24(14-21)19(25)15-5-10-28-13-15/h3-5,10-11,13H,2,6-9,12,14H2,1H3/t21-/m1/s1
InChIKeyAYRMWDQNOXOGRM-OAQYLSRUSA-N
MW402.49 g/mol
LogP3.55
Rot. Bonds4

About (5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

(5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 42193574) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is (5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID42193574
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name(5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCOc1ccc(F)c(CN2CCC[C@]3(CCN(C(=O)c4ccsc4)C3)C2=O)c1
InChIInChI=1S/C21H23FN2O3S/c1-27-17-3-4-18(22)16(11-17)12-23-8-2-6-21(20(23)26)7-9-24(14-21)19(25)15-5-10-28-13-15/h3-5,10-11,13H,2,6-9,12,14H2,1H3/t21-/m1/s1
InChIKeyAYRMWDQNOXOGRM-OAQYLSRUSA-N
XLogP3.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-7-[(3-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42511203
(5S)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(2-methylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42298060
(5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42194351
(5S)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(furan-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 26320634
2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45192111
(5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-6-oxo-N-propan-2-yl-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 26412671
7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(2-methylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45243464
(5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(1-methylcyclopropyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25297438
(5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42289465
(5S)-2-[2-(diethylamino)acetyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 126439610
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one
CID 56759576
(5R)-2-[(3-methylphenyl)methyl]-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373851

Frequently Asked Questions

What is the IUPAC name of (5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one (CID 42193574) is (5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one is COc1ccc(F)c(CN2CCC[C@]3(CCN(C(=O)c4ccsc4)C3)C2=O)c1.
What is the InChIKey of (5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is AYRMWDQNOXOGRM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-27-17-3-4-18(22)16(11-17)12-23-8-2-6-21(20(23)26)7-9-24(14-21)19(25)15-5-10-28-13-15/h3-5,10-11,13H,2,6-9,12,14H2,1H3/t21-/m1/s1.
What are the key properties of (5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
(5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 402.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 42193574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).