1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone

C31H31F3N2O5 — CID 171685317

IUPAC1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone
SMILESCOc1cc(OC)c(F)c(C(=O)N2CCOC3(CCN(C(=O)Cc4ccccc4Cc4ccc(F)cc4)C3)C2)c1F
InChIInChI=1S/C31H31F3N2O5/c1-39-24-17-25(40-2)29(34)27(28(24)33)30(38)36-13-14-41-31(19-36)11-12-35(18-31)26(37)16-22-6-4-3-5-21(22)15-20-7-9-23(32)10-8-20/h3-10,17H,11-16,18-19H2,1-2H3
InChIKeyXSIKDNKYJBOGKZ-UHFFFAOYSA-N
MW568.59 g/mol
LogP4.40
Rot. Bonds7

About 1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone

1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone (PubChem CID 171685317) has the molecular formula C31H31F3N2O5 and a molecular weight of 568.59 g/mol. Its IUPAC name is 1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone
PubChem CID171685317
Molecular FormulaC31H31F3N2O5
Molecular Weight568.59 g/mol
Exact Mass568.22
IUPAC Name1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone
SMILESCOc1cc(OC)c(F)c(C(=O)N2CCOC3(CCN(C(=O)Cc4ccccc4Cc4ccc(F)cc4)C3)C2)c1F
InChIInChI=1S/C31H31F3N2O5/c1-39-24-17-25(40-2)29(34)27(28(24)33)30(38)36-13-14-41-31(19-36)11-12-35(18-31)26(37)16-22-6-4-3-5-21(22)15-20-7-9-23(32)10-8-20/h3-10,17H,11-16,18-19H2,1-2H3
InChIKeyXSIKDNKYJBOGKZ-UHFFFAOYSA-N
XLogP4.40
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone with MolForge

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Related Compounds

1-[2-benzyl-2-(hydroxymethyl)morpholin-4-yl]-2-(2-methoxyphenyl)ethanone
CID 132777548
1-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-(3-chlorophenyl)ethanone
CID 134787981
1-(4-acetylpiperazin-1-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 110767129
(2-hydroxy-6-methoxyphenyl)-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone
CID 138379399
1'-[2-(4-fluorophenyl)acetyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750385
(9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2,6-difluorophenyl)methanone
CID 73212667
1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72903184
N-[2-[9-(2-ethoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-oxoethyl]acetamide
CID 131906371
2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 164636277
2-(2-fluorophenyl)-1-(1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 110203853
2-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxyacetyl)-N,N-dimethylmorpholine-2-carboxamide
CID 110232963
1-[(6R)-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-2-phenylethanone
CID 97449072

Frequently Asked Questions

What is the IUPAC name of 1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone?
The IUPAC name of 1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone (CID 171685317) is 1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone is COc1cc(OC)c(F)c(C(=O)N2CCOC3(CCN(C(=O)Cc4ccccc4Cc4ccc(F)cc4)C3)C2)c1F.
What is the InChIKey of 1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone?
The InChIKey is XSIKDNKYJBOGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O5/c1-39-24-17-25(40-2)29(34)27(28(24)33)30(38)36-13-14-41-31(19-36)11-12-35(18-31)26(37)16-22-6-4-3-5-21(22)15-20-7-9-23(32)10-8-20/h3-10,17H,11-16,18-19H2,1-2H3.
What are the key properties of 1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone?
1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone has a molecular weight of 568.59 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]ethanone is sourced from PubChem (CID 171685317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).