[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate

C22H20F2N4O4 — CID 68979389

IUPAC[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate
SMILESN#Cc1ccccc1CN1CC2(CCN(OC(=O)Nc3cc(F)ccc3F)CC2)OC1=O
InChIInChI=1S/C22H20F2N4O4/c23-17-5-6-18(24)19(11-17)26-20(29)32-28-9-7-22(8-10-28)14-27(21(30)31-22)13-16-4-2-1-3-15(16)12-25/h1-6,11H,7-10,13-14H2,(H,26,29)
InChIKeyNUJDZJQMUULKJG-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.79
Rot. Bonds4

About [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate

[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate (PubChem CID 68979389) has the molecular formula C22H20F2N4O4 and a molecular weight of 442.42 g/mol. Its IUPAC name is [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate.

Molecular Properties

Compound Name[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate
PubChem CID68979389
Molecular FormulaC22H20F2N4O4
Molecular Weight442.42 g/mol
Exact Mass442.15
IUPAC Name[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate
SMILESN#Cc1ccccc1CN1CC2(CCN(OC(=O)Nc3cc(F)ccc3F)CC2)OC1=O
InChIInChI=1S/C22H20F2N4O4/c23-17-5-6-18(24)19(11-17)26-20(29)32-28-9-7-22(8-10-28)14-27(21(30)31-22)13-16-4-2-1-3-15(16)12-25/h1-6,11H,7-10,13-14H2,(H,26,29)
InChIKeyNUJDZJQMUULKJG-UHFFFAOYSA-N
XLogP3.79
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-3-[(2-phenylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-dichlorophenyl)carbamate
CID 68977591
2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66901800
2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 70743685
2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66901875
3-[(2-fluorophenyl)methyl]-8-(3-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901933
4-[(2-cyanophenyl)methyl]-N-(2,5-difluorophenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 11583863
8-(2,6-dichlorobenzoyl)-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11992888
2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8797199
1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
CID 56915565
N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 46069991
3-[(2-fluorophenyl)methyl]-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 22248288
[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl] hydrogen carbonate
CID 91560358

Frequently Asked Questions

What is the IUPAC name of [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate?
The IUPAC name of [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate (CID 68979389) is [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate.
What is the SMILES notation for [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate?
The canonical SMILES for [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate is N#Cc1ccccc1CN1CC2(CCN(OC(=O)Nc3cc(F)ccc3F)CC2)OC1=O.
What is the InChIKey of [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate?
The InChIKey is NUJDZJQMUULKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O4/c23-17-5-6-18(24)19(11-17)26-20(29)32-28-9-7-22(8-10-28)14-27(21(30)31-22)13-16-4-2-1-3-15(16)12-25/h1-6,11H,7-10,13-14H2,(H,26,29).
What are the key properties of [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate?
[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate has a molecular weight of 442.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate is sourced from PubChem (CID 68979389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).