3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione

C22H31F2N3O2 — CID 31948869

IUPAC3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCCC(C)(C)C1CCC2(CC1)NC(=O)N(CN(C)Cc1ccc(F)cc1F)C2=O
InChIInChI=1S/C22H31F2N3O2/c1-5-21(2,3)16-8-10-22(11-9-16)19(28)27(20(29)25-22)14-26(4)13-15-6-7-17(23)12-18(15)24/h6-7,12,16H,5,8-11,13-14H2,1-4H3,(H,25,29)
InChIKeyAOBHPKNHJRPXAT-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.27
Rot. Bonds6

About 3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 31948869) has the molecular formula C22H31F2N3O2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID31948869
Molecular FormulaC22H31F2N3O2
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCCC(C)(C)C1CCC2(CC1)NC(=O)N(CN(C)Cc1ccc(F)cc1F)C2=O
InChIInChI=1S/C22H31F2N3O2/c1-5-21(2,3)16-8-10-22(11-9-16)19(28)27(20(29)25-22)14-26(4)13-15-6-7-17(23)12-18(15)24/h6-7,12,16H,5,8-11,13-14H2,1-4H3,(H,25,29)
InChIKeyAOBHPKNHJRPXAT-UHFFFAOYSA-N
XLogP4.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione (CID 31948869) is 3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione is CCC(C)(C)C1CCC2(CC1)NC(=O)N(CN(C)Cc1ccc(F)cc1F)C2=O.
What is the InChIKey of 3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is AOBHPKNHJRPXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O2/c1-5-21(2,3)16-8-10-22(11-9-16)19(28)27(20(29)25-22)14-26(4)13-15-6-7-17(23)12-18(15)24/h6-7,12,16H,5,8-11,13-14H2,1-4H3,(H,25,29).
What are the key properties of 3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 407.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 31948869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).