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

C29H38FN3O2 — CID 130202593

IUPAC8-(dimethylamino)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCOc1ccc(CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CC3(F)CCC3)C2=O)cc1
InChIInChI=1S/C29H38FN3O2/c1-31(2)29(24-8-5-4-6-9-24)18-16-28(17-19-29)22-32(20-23-10-12-25(35-3)13-11-23)26(34)33(28)21-27(30)14-7-15-27/h4-6,8-13H,7,14-22H2,1-3H3
InChIKeyZMBDPFAYWFCZBM-UHFFFAOYSA-N
MW479.64 g/mol
LogP5.59
Rot. Bonds7

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

8-(dimethylamino)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202593) has the molecular formula C29H38FN3O2 and a molecular weight of 479.64 g/mol. Its IUPAC name is 8-(dimethylamino)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130202593
Molecular FormulaC29H38FN3O2
Molecular Weight479.64 g/mol
Exact Mass479.29
IUPAC Name8-(dimethylamino)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCOc1ccc(CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CC3(F)CCC3)C2=O)cc1
InChIInChI=1S/C29H38FN3O2/c1-31(2)29(24-8-5-4-6-9-24)18-16-28(17-19-29)22-32(20-23-10-12-25(35-3)13-11-23)26(34)33(28)21-27(30)14-7-15-27/h4-6,8-13H,7,14-22H2,1-3H3
InChIKeyZMBDPFAYWFCZBM-UHFFFAOYSA-N
XLogP5.59
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 ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130202593) is 8-(dimethylamino)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is COc1ccc(CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CC3(F)CCC3)C2=O)cc1.
What is the InChIKey of 8-(dimethylamino)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is ZMBDPFAYWFCZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O2/c1-31(2)29(24-8-5-4-6-9-24)18-16-28(17-19-29)22-32(20-23-10-12-25(35-3)13-11-23)26(34)33(28)21-27(30)14-7-15-27/h4-6,8-13H,7,14-22H2,1-3H3.
What are the key properties of 8-(dimethylamino)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 479.64 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).