3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C27H31F3N2O5 — CID 22386658

IUPAC3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(CCC3OCCO3)CC2)C(Cc2ccc(F)cc2)N1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C27H31F3N2O5/c28-21-5-1-19(2-6-21)17-23-27(10-13-31(14-11-27)12-9-24-34-15-16-35-24)37-26(33)32(23)18-20-3-7-22(8-4-20)36-25(29)30/h1-8,23-25H,9-18H2
InChIKeyUSSWLMFSAINJJH-UHFFFAOYSA-N
MW520.55 g/mol
LogP4.59
Rot. Bonds9

About 3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 22386658) has the molecular formula C27H31F3N2O5 and a molecular weight of 520.55 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID22386658
Molecular FormulaC27H31F3N2O5
Molecular Weight520.55 g/mol
Exact Mass520.22
IUPAC Name3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(CCC3OCCO3)CC2)C(Cc2ccc(F)cc2)N1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C27H31F3N2O5/c28-21-5-1-19(2-6-21)17-23-27(10-13-31(14-11-27)12-9-24-34-15-16-35-24)37-26(33)32(23)18-20-3-7-22(8-4-20)36-25(29)30/h1-8,23-25H,9-18H2
InChIKeyUSSWLMFSAINJJH-UHFFFAOYSA-N
XLogP4.59
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 71656416
CID 71656416
CID 138978446
CID 138978446
CID 396691
CID 396691
CID 496894
CID 496894
CID 9846097
CID 9846097
CID 11621707
CID 11621707
CID 11993277
CID 11993277
CID 11993278
CID 11993278
CID 20668665
CID 20668665
CID 22386645
CID 22386645
CID 22386647
CID 22386647
CID 22386653
CID 22386653

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 22386658) is 3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1OC2(CCN(CCC3OCCO3)CC2)C(Cc2ccc(F)cc2)N1Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is USSWLMFSAINJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O5/c28-21-5-1-19(2-6-21)17-23-27(10-13-31(14-11-27)12-9-24-34-15-16-35-24)37-26(33)32(23)18-20-3-7-22(8-4-20)36-25(29)30/h1-8,23-25H,9-18H2.
What are the key properties of 3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 520.55 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)phenyl]methyl]-8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 22386658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).