2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide

C21H17ClF3N3O3 — CID 154698793

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(N3CNc4cc(F)c(F)cc4C3=O)(C1)C2
InChIInChI=1S/C21H17ClF3N3O3/c22-13-2-1-11(3-14(13)23)31-6-18(29)27-20-7-21(8-20,9-20)28-10-26-17-5-16(25)15(24)4-12(17)19(28)30/h1-5,26H,6-10H2,(H,27,29)
InChIKeySGORZKOQBMHOLV-UHFFFAOYSA-N
MW451.83 g/mol
LogP3.45
Rot. Bonds5

About 2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 154698793) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide
PubChem CID154698793
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(N3CNc4cc(F)c(F)cc4C3=O)(C1)C2
InChIInChI=1S/C21H17ClF3N3O3/c22-13-2-1-11(3-14(13)23)31-6-18(29)27-20-7-21(8-20,9-20)28-10-26-17-5-16(25)15(24)4-12(17)19(28)30/h1-5,26H,6-10H2,(H,27,29)
InChIKeySGORZKOQBMHOLV-UHFFFAOYSA-N
XLogP3.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.83
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-oxo-4-(trifluoromethoxymethyl)pyrrolidin-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137491712
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide
CID 138610698
(2R)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 142586654
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(1-methylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610679
tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 155285835
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[2-(2-hydroxyethoxy)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 142585579
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 162299196
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610575
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(3,4-dichlorophenyl)-2-oxoethyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610373
2-(4-chloro-3-fluorophenoxy)-N-[3-[5-(trifluoromethyl)-2H-pyridin-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 151707399
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-oxo-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-3-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137491361

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide (CID 154698793) is 2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(N3CNc4cc(F)c(F)cc4C3=O)(C1)C2.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide?
The InChIKey is SGORZKOQBMHOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c22-13-2-1-11(3-14(13)23)31-6-18(29)27-20-7-21(8-20,9-20)28-10-26-17-5-16(25)15(24)4-12(17)19(28)30/h1-5,26H,6-10H2,(H,27,29).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 451.83 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-(6,7-difluoro-4-oxo-1,2-dihydroquinazolin-3-yl)-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 154698793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).