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

C29H31FN2O — CID 46207823

IUPAC(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCc1ccccc1-c1cccc(CN2CC[C@]3(CCC(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIInChI=1S/C29H31FN2O/c1-21-7-3-4-12-27(21)24-9-5-8-23(17-24)20-31-16-15-29(19-22(31)2)14-13-28(33)32(29)26-11-6-10-25(30)18-26/h3-12,17-18,22H,13-16,19-20H2,1-2H3/t22-,29+/m0/s1
InChIKeyUUOUNLMSHIWCJA-PZGXJGMVSA-N
MW442.58 g/mol
LogP6.35
Rot. Bonds4

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

(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 46207823) has the molecular formula C29H31FN2O and a molecular weight of 442.58 g/mol. Its IUPAC name is (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one
PubChem CID46207823
Molecular FormulaC29H31FN2O
Molecular Weight442.58 g/mol
Exact Mass442.24
IUPAC Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCc1ccccc1-c1cccc(CN2CC[C@]3(CCC(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIInChI=1S/C29H31FN2O/c1-21-7-3-4-12-27(21)24-9-5-8-23(17-24)20-31-16-15-29(19-22(31)2)14-13-28(33)32(29)26-11-6-10-25(30)18-26/h3-12,17-18,22H,13-16,19-20H2,1-2H3/t22-,29+/m0/s1
InChIKeyUUOUNLMSHIWCJA-PZGXJGMVSA-N
XLogP6.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one (CID 46207823) is (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one is Cc1ccccc1-c1cccc(CN2CC[C@]3(CCC(=O)N3c3cccc(F)c3)C[C@@H]2C)c1.
What is the InChIKey of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is UUOUNLMSHIWCJA-PZGXJGMVSA-N. The full InChI is InChI=1S/C29H31FN2O/c1-21-7-3-4-12-27(21)24-9-5-8-23(17-24)20-31-16-15-29(19-22(31)2)14-13-28(33)32(29)26-11-6-10-25(30)18-26/h3-12,17-18,22H,13-16,19-20H2,1-2H3/t22-,29+/m0/s1.
What are the key properties of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one?
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 442.58 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 46207823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).