2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide

C22H30F2N2O4 — CID 177028075

IUPAC2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)c1c(F)cc(N2CCC3(CC[C@@H](CO)CO3)CC2)cc1F
InChIInChI=1S/C22H30F2N2O4/c1-25-21(29)17(3-2-10-27)20-18(23)11-16(12-19(20)24)26-8-6-22(7-9-26)5-4-15(13-28)14-30-22/h10-12,15,17,28H,2-9,13-14H2,1H3,(H,25,29)/t15-,17?/m0/s1
InChIKeyWEROLGVEGHPWPA-MYJWUSKBSA-N
MW424.49 g/mol
LogP2.53
Rot. Bonds7

About 2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide

2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide (PubChem CID 177028075) has the molecular formula C22H30F2N2O4 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide
PubChem CID177028075
Molecular FormulaC22H30F2N2O4
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Name2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)c1c(F)cc(N2CCC3(CC[C@@H](CO)CO3)CC2)cc1F
InChIInChI=1S/C22H30F2N2O4/c1-25-21(29)17(3-2-10-27)20-18(23)11-16(12-19(20)24)26-8-6-22(7-9-26)5-4-15(13-28)14-30-22/h10-12,15,17,28H,2-9,13-14H2,1H3,(H,25,29)/t15-,17?/m0/s1
InChIKeyWEROLGVEGHPWPA-MYJWUSKBSA-N
XLogP2.53
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide
CID 177134552
N-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopentanamide
CID 171820990
2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid
CID 166168444
2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide
CID 177160541
tert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate
CID 171541099
N-formyl-2-[14-oxo-5-[(9-phenyl-1-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide
CID 170729318
ethane;N-methyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 169161654
3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid
CID 83981643
N-methyl-2-[6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 168970319
2-[6-[4-(2-azaspiro[3.3]heptan-6-yloxy)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane
CID 178161675
1-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-2-(2-fluorophenyl)ethanone
CID 131648399
ethane;2-[[5-fluoro-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-pyridinyl]amino]-N-methyl-5-oxopentanamide
CID 177356048

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide (CID 177028075) is 2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)c1c(F)cc(N2CCC3(CC[C@@H](CO)CO3)CC2)cc1F.
What is the InChIKey of 2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide?
The InChIKey is WEROLGVEGHPWPA-MYJWUSKBSA-N. The full InChI is InChI=1S/C22H30F2N2O4/c1-25-21(29)17(3-2-10-27)20-18(23)11-16(12-19(20)24)26-8-6-22(7-9-26)5-4-15(13-28)14-30-22/h10-12,15,17,28H,2-9,13-14H2,1H3,(H,25,29)/t15-,17?/m0/s1.
What are the key properties of 2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide?
2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide has a molecular weight of 424.49 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[(3S)-3-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]phenyl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 177028075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).