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

C29H37F2N3O2 — CID 130202414

IUPAC1-[(3,3-difluorocyclobutyl)methyl]-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCOc1ccc(CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CC3CC(F)(F)C3)C2=O)cc1
InChIInChI=1S/C29H37F2N3O2/c1-32(2)28(24-7-5-4-6-8-24)15-13-27(14-16-28)21-33(19-22-9-11-25(36-3)12-10-22)26(35)34(27)20-23-17-29(30,31)18-23/h4-12,23H,13-21H2,1-3H3
InChIKeyGRHALGTZBFHISK-UHFFFAOYSA-N
MW497.63 g/mol
LogP5.75
Rot. Bonds7

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

1-[(3,3-difluorocyclobutyl)methyl]-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202414) has the molecular formula C29H37F2N3O2 and a molecular weight of 497.63 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclobutyl)methyl]-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[(3,3-difluorocyclobutyl)methyl]-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130202414
Molecular FormulaC29H37F2N3O2
Molecular Weight497.63 g/mol
Exact Mass497.29
IUPAC Name1-[(3,3-difluorocyclobutyl)methyl]-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCOc1ccc(CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CC3CC(F)(F)C3)C2=O)cc1
InChIInChI=1S/C29H37F2N3O2/c1-32(2)28(24-7-5-4-6-8-24)15-13-27(14-16-28)21-33(19-22-9-11-25(36-3)12-10-22)26(35)34(27)20-23-17-29(30,31)18-23/h4-12,23H,13-21H2,1-3H3
InChIKeyGRHALGTZBFHISK-UHFFFAOYSA-N
XLogP5.75
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-Benzyl-piperidin-4-yl)-5,5-di-(4-methoxyphenyl)-imidazolidin-2-one
CID 16125224
3-(1-(4-Methoxybenzyl)-piperidin-4-yl)-5,5-diphenyl-imidazolidin-2-one
CID 16125618
US10829480, Example SC_2010
CID 130200809
US10829480, Example SC_2017
CID 130200930
US10829480, Example SC_2011
CID 130202413
US10829480, Example SC_2037
CID 130202462
US10829480, Example SC_2079
CID 130202593
1,3-Bis[(4-methoxyphenyl)methyl]-2-phenylimidazolidine
CID 986237
1,3-bis[(4-methoxyphenyl)methyl]-2-[(E)-2-phenylethenyl]imidazolidine
CID 12062833
(8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368686
US10829480, Example SC_2069
CID 130200552
US10807989, Example SC_1102
CID 130200601

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130202414) is 1-[(3,3-difluorocyclobutyl)methyl]-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[(3,3-difluorocyclobutyl)methyl]-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(3,3-difluorocyclobutyl)methyl]-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is COc1ccc(CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CC3CC(F)(F)C3)C2=O)cc1.
What is the InChIKey of 1-[(3,3-difluorocyclobutyl)methyl]-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is GRHALGTZBFHISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O2/c1-32(2)28(24-7-5-4-6-8-24)15-13-27(14-16-28)21-33(19-22-9-11-25(36-3)12-10-22)26(35)34(27)20-23-17-29(30,31)18-23/h4-12,23H,13-21H2,1-3H3.
What are the key properties of 1-[(3,3-difluorocyclobutyl)methyl]-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-[(3,3-difluorocyclobutyl)methyl]-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 497.63 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclobutyl)methyl]-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).