3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea

C20H27FN4O2 — CID 133141859

IUPAC3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCOC2(CCN(Cc3ccc(F)c(C#N)c3)CC2)C1
InChIInChI=1S/C20H27FN4O2/c1-24(2)19(26)23-17-5-10-27-20(12-17)6-8-25(9-7-20)14-15-3-4-18(21)16(11-15)13-22/h3-4,11,17H,5-10,12,14H2,1-2H3,(H,23,26)
InChIKeyLJQPIYJTVDTPTB-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.48
Rot. Bonds3

About 3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea

3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea (PubChem CID 133141859) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
PubChem CID133141859
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCOC2(CCN(Cc3ccc(F)c(C#N)c3)CC2)C1
InChIInChI=1S/C20H27FN4O2/c1-24(2)19(26)23-17-5-10-27-20(12-17)6-8-25(9-7-20)14-15-3-4-18(21)16(11-15)13-22/h3-4,11,17H,5-10,12,14H2,1-2H3,(H,23,26)
InChIKeyLJQPIYJTVDTPTB-UHFFFAOYSA-N
XLogP2.48
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea with MolForge

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Related Compounds

1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
CID 98897243
3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
CID 131648359
1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
CID 133141286
1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97476683
3-[9-[(2-chlorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
CID 131661376
N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 98897002
1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97483726
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188
4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 131640622
2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 103758584

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea?
The IUPAC name of 3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea (CID 133141859) is 3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea is CN(C)C(=O)NC1CCOC2(CCN(Cc3ccc(F)c(C#N)c3)CC2)C1.
What is the InChIKey of 3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea?
The InChIKey is LJQPIYJTVDTPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-24(2)19(26)23-17-5-10-27-20(12-17)6-8-25(9-7-20)14-15-3-4-18(21)16(11-15)13-22/h3-4,11,17H,5-10,12,14H2,1-2H3,(H,23,26).
What are the key properties of 3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea?
3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea has a molecular weight of 374.46 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea is sourced from PubChem (CID 133141859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).