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

C25H30F2N2O2 — CID 46207946

IUPAC(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCC(C)Oc1cccc(CN2CC[C@]3(CC(F)C(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIInChI=1S/C25H30F2N2O2/c1-17(2)31-22-9-4-6-19(12-22)16-28-11-10-25(14-18(28)3)15-23(27)24(30)29(25)21-8-5-7-20(26)13-21/h4-9,12-13,17-18,23H,10-11,14-16H2,1-3H3/t18-,23?,25+/m0/s1
InChIKeyIADJUXFCQSRFPB-IWAALSLCSA-N
MW428.52 g/mol
LogP5.11
Rot. Bonds5

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

(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 46207946) has the molecular formula C25H30F2N2O2 and a molecular weight of 428.52 g/mol. Its IUPAC name is (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
PubChem CID46207946
Molecular FormulaC25H30F2N2O2
Molecular Weight428.52 g/mol
Exact Mass428.23
IUPAC Name(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCC(C)Oc1cccc(CN2CC[C@]3(CC(F)C(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIInChI=1S/C25H30F2N2O2/c1-17(2)31-22-9-4-6-19(12-22)16-28-11-10-25(14-18(28)3)15-23(27)24(30)29(25)21-8-5-7-20(26)13-21/h4-9,12-13,17-18,23H,10-11,14-16H2,1-3H3/t18-,23?,25+/m0/s1
InChIKeyIADJUXFCQSRFPB-IWAALSLCSA-N
XLogP5.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of (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) is (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one is CC(C)Oc1cccc(CN2CC[C@]3(CC(F)C(=O)N3c3cccc(F)c3)C[C@@H]2C)c1.
What is the InChIKey of (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is IADJUXFCQSRFPB-IWAALSLCSA-N. The full InChI is InChI=1S/C25H30F2N2O2/c1-17(2)31-22-9-4-6-19(12-22)16-28-11-10-25(14-18(28)3)15-23(27)24(30)29(25)21-8-5-7-20(26)13-21/h4-9,12-13,17-18,23H,10-11,14-16H2,1-3H3/t18-,23?,25+/m0/s1.
What are the key properties of (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one?
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 428.52 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 46207946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).