3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea

C18H25ClFN3O2 — CID 118745001

IUPAC3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1COC2(CCN(Cc3ccc(Cl)c(F)c3)CC2)C1
InChIInChI=1S/C18H25ClFN3O2/c1-22(2)17(24)21-14-10-18(25-12-14)5-7-23(8-6-18)11-13-3-4-15(19)16(20)9-13/h3-4,9,14H,5-8,10-12H2,1-2H3,(H,21,24)
InChIKeyPLOOCYNTQDTMAV-UHFFFAOYSA-N
MW369.87 g/mol
LogP2.87
Rot. Bonds3

About 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea

3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea (PubChem CID 118745001) has the molecular formula C18H25ClFN3O2 and a molecular weight of 369.87 g/mol. Its IUPAC name is 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea
PubChem CID118745001
Molecular FormulaC18H25ClFN3O2
Molecular Weight369.87 g/mol
Exact Mass369.16
IUPAC Name3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1COC2(CCN(Cc3ccc(Cl)c(F)c3)CC2)C1
InChIInChI=1S/C18H25ClFN3O2/c1-22(2)17(24)21-14-10-18(25-12-14)5-7-23(8-6-18)11-13-3-4-15(19)16(20)9-13/h3-4,9,14H,5-8,10-12H2,1-2H3,(H,21,24)
InChIKeyPLOOCYNTQDTMAV-UHFFFAOYSA-N
XLogP2.87
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]morpholine-4-carboxamide
CID 743788
3-[8-(4-Chlorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea
CID 118738739
3-(8-Benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea
CID 118745398
US20240262804, Example 11
CID 172430218
US20240262804, Example 13
CID 172430220
US20240262804, Example 162
CID 172430309
US20240262804, Example 166
CID 172430313
2-(4-chlorophenyl)-N-(3-methoxypropyl)pyrrolidine-1-carboxamide
CID 47237756
1-(4-Chlorobenzyl)-3-(4-morpholinobut-2-yn-1-yl)urea
CID 71792728
N-(4-chlorobenzyl)-4-methoxy-[1,4'-bipiperidine]-1'-carboxamide
CID 76148735
4-[(4-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazine-1-carboxamide
CID 42924644
3-(4-chlorobenzyl)-1-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)urea
CID 71796149

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea (CID 118745001) is 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea is CN(C)C(=O)NC1COC2(CCN(Cc3ccc(Cl)c(F)c3)CC2)C1.
What is the InChIKey of 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea?
The InChIKey is PLOOCYNTQDTMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O2/c1-22(2)17(24)21-14-10-18(25-12-14)5-7-23(8-6-18)11-13-3-4-15(19)16(20)9-13/h3-4,9,14H,5-8,10-12H2,1-2H3,(H,21,24).
What are the key properties of 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea?
3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea has a molecular weight of 369.87 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 118745001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).