1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one

C29H38FN3O2 — CID 130202413

IUPAC1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCOc1ccc(CN2CC3(CCC(c4ccc(F)cc4)(N(C)C)CC3)N(CC3CCC3)C2=O)cc1
InChIInChI=1S/C29H38FN3O2/c1-31(2)29(24-9-11-25(30)12-10-24)17-15-28(16-18-29)21-32(19-23-7-13-26(35-3)14-8-23)27(34)33(28)20-22-5-4-6-22/h7-14,22H,4-6,15-21H2,1-3H3
InChIKeyZJSRAQNSQCIMIR-UHFFFAOYSA-N
MW479.64 g/mol
LogP5.64
Rot. Bonds7

About 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one

1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202413) has the molecular formula C29H38FN3O2 and a molecular weight of 479.64 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130202413
Molecular FormulaC29H38FN3O2
Molecular Weight479.64 g/mol
Exact Mass479.29
IUPAC Name1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCOc1ccc(CN2CC3(CCC(c4ccc(F)cc4)(N(C)C)CC3)N(CC3CCC3)C2=O)cc1
InChIInChI=1S/C29H38FN3O2/c1-31(2)29(24-9-11-25(30)12-10-24)17-15-28(16-18-29)21-32(19-23-7-13-26(35-3)14-8-23)27(34)33(28)20-22-5-4-6-22/h7-14,22H,4-6,15-21H2,1-3H3
InChIKeyZJSRAQNSQCIMIR-UHFFFAOYSA-N
XLogP5.64
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one (CID 130202413) is 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one is COc1ccc(CN2CC3(CCC(c4ccc(F)cc4)(N(C)C)CC3)N(CC3CCC3)C2=O)cc1.
What is the InChIKey of 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is ZJSRAQNSQCIMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O2/c1-31(2)29(24-9-11-25(30)12-10-24)17-15-28(16-18-29)21-32(19-23-7-13-26(35-3)14-8-23)27(34)33(28)20-22-5-4-6-22/h7-14,22H,4-6,15-21H2,1-3H3.
What are the key properties of 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 479.64 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).