(5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride

C22H25Cl2FN2O2 — CID 46208219

IUPAC(5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESC[C@H]1C[C@@]2(CCC(=O)N2c2cccc(F)c2)CCN1Cc1ccc(O)c(Cl)c1.Cl
InChIInChI=1S/C22H24ClFN2O2.ClH/c1-15-13-22(8-7-21(28)26(22)18-4-2-3-17(24)12-18)9-10-25(15)14-16-5-6-20(27)19(23)11-16;/h2-6,11-12,15,27H,7-10,13-14H2,1H3;1H/t15-,22+;/m0./s1
InChIKeyFQUZBFVVZPGTBS-HDPAQNRDSA-N
MW439.36 g/mol
LogP5.16
Rot. Bonds3

About (5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride

(5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride (PubChem CID 46208219) has the molecular formula C22H25Cl2FN2O2 and a molecular weight of 439.36 g/mol. Its IUPAC name is (5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride.

Molecular Properties

Compound Name(5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride
PubChem CID46208219
Molecular FormulaC22H25Cl2FN2O2
Molecular Weight439.36 g/mol
Exact Mass438.13
IUPAC Name(5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESC[C@H]1C[C@@]2(CCC(=O)N2c2cccc(F)c2)CCN1Cc1ccc(O)c(Cl)c1.Cl
InChIInChI=1S/C22H24ClFN2O2.ClH/c1-15-13-22(8-7-21(28)26(22)18-4-2-3-17(24)12-18)9-10-25(15)14-16-5-6-20(27)19(23)11-16;/h2-6,11-12,15,27H,7-10,13-14H2,1H3;1H/t15-,22+;/m0./s1
InChIKeyFQUZBFVVZPGTBS-HDPAQNRDSA-N
XLogP5.16
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.36
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 67407857
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207823
(5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 46208224
8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 77285506
(5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 67406261
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[5-(2-methylpropyl)-1,3-oxazol-4-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 46208217
(5S,7R)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67405084
(5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58432822
(5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 71137229
2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol
CID 57475554
2-(4-fluoro-2-methylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenol
CID 44515052
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207946

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The IUPAC name of (5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride (CID 46208219) is (5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride.
What is the SMILES notation for (5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The canonical SMILES for (5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride is C[C@H]1C[C@@]2(CCC(=O)N2c2cccc(F)c2)CCN1Cc1ccc(O)c(Cl)c1.Cl.
What is the InChIKey of (5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The InChIKey is FQUZBFVVZPGTBS-HDPAQNRDSA-N. The full InChI is InChI=1S/C22H24ClFN2O2.ClH/c1-15-13-22(8-7-21(28)26(22)18-4-2-3-17(24)12-18)9-10-25(15)14-16-5-6-20(27)19(23)11-16;/h2-6,11-12,15,27H,7-10,13-14H2,1H3;1H/t15-,22+;/m0./s1.
What are the key properties of (5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride?
(5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride has a molecular weight of 439.36 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride is sourced from PubChem (CID 46208219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).