(5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one

C23H26F2N2O2 — CID 67406261

IUPAC(5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
SMILESCOc1ccc(F)c(CN2CC[C@@]3(CCC(=O)N3c3cccc(F)c3)C[C@H]2C)c1
InChIInChI=1S/C23H26F2N2O2/c1-16-14-23(9-8-22(28)27(23)19-5-3-4-18(24)13-19)10-11-26(16)15-17-12-20(29-2)6-7-21(17)25/h3-7,12-13,16H,8-11,14-15H2,1-2H3/t16-,23+/m1/s1
InChIKeyRTNYUSWJAMUOTN-MWTRTKDXSA-N
MW400.47 g/mol
LogP4.52
Rot. Bonds4

About (5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one

(5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 67406261) has the molecular formula C23H26F2N2O2 and a molecular weight of 400.47 g/mol. Its IUPAC name is (5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
PubChem CID67406261
Molecular FormulaC23H26F2N2O2
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC Name(5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
SMILESCOc1ccc(F)c(CN2CC[C@@]3(CCC(=O)N3c3cccc(F)c3)C[C@H]2C)c1
InChIInChI=1S/C23H26F2N2O2/c1-16-14-23(9-8-22(28)27(23)19-5-3-4-18(24)13-19)10-11-26(16)15-17-12-20(29-2)6-7-21(17)25/h3-7,12-13,16H,8-11,14-15H2,1-2H3/t16-,23+/m1/s1
InChIKeyRTNYUSWJAMUOTN-MWTRTKDXSA-N
XLogP4.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 77285506
(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
(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-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 46208219
(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-[[5-(2-methylpropyl)-1,3-oxazol-4-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 46208217
(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
(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)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid
CID 46207945
(5S,7R)-8-[(6-fluoro-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67406387
1-[(2-fluoro-5-methoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124597
(5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930647

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of (5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one (CID 67406261) is (5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one is COc1ccc(F)c(CN2CC[C@@]3(CCC(=O)N3c3cccc(F)c3)C[C@H]2C)c1.
What is the InChIKey of (5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is RTNYUSWJAMUOTN-MWTRTKDXSA-N. The full InChI is InChI=1S/C23H26F2N2O2/c1-16-14-23(9-8-22(28)27(23)19-5-3-4-18(24)13-19)10-11-26(16)15-17-12-20(29-2)6-7-21(17)25/h3-7,12-13,16H,8-11,14-15H2,1-2H3/t16-,23+/m1/s1.
What are the key properties of (5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?
(5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 400.47 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 67406261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).