1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one

C21H18ClFN2O3 — CID 159422064

IUPAC1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one
SMILESO=C(COc1ccc(Cl)c(F)c1)CC12CC(Nc3nc4ccccc4o3)(C1)C2
InChIInChI=1S/C21H18ClFN2O3/c22-15-6-5-14(7-16(15)23)27-9-13(26)8-20-10-21(11-20,12-20)25-19-24-17-3-1-2-4-18(17)28-19/h1-7H,8-12H2,(H,24,25)
InChIKeyLPWROZRNXZJVAT-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.99
Rot. Bonds7

About 1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one

1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one (PubChem CID 159422064) has the molecular formula C21H18ClFN2O3 and a molecular weight of 400.84 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one.

Molecular Properties

Compound Name1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one
PubChem CID159422064
Molecular FormulaC21H18ClFN2O3
Molecular Weight400.84 g/mol
Exact Mass400.10
IUPAC Name1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one
SMILESO=C(COc1ccc(Cl)c(F)c1)CC12CC(Nc3nc4ccccc4o3)(C1)C2
InChIInChI=1S/C21H18ClFN2O3/c22-15-6-5-14(7-16(15)23)27-9-13(26)8-20-10-21(11-20,12-20)25-19-24-17-3-1-2-4-18(17)28-19/h1-7H,8-12H2,(H,24,25)
InChIKeyLPWROZRNXZJVAT-UHFFFAOYSA-N
XLogP4.99
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 165071544
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]indolizine-2-carboxamide
CID 161343802
1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one
CID 160596767
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide
CID 158128750
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 158708318
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-(furan-2-yl)pyridine-2-carboxamide
CID 160858978
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide
CID 155264613
(2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide
CID 163549155
2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide
CID 158251761
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-[(E)-2-cyclopropylethenyl]pyridine-2-carboxamide
CID 159355547
6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 157322712
benzyl N-[3-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-oxopropyl]carbamate
CID 157273665

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one?
The IUPAC name of 1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one (CID 159422064) is 1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one.
What is the SMILES notation for 1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one?
The canonical SMILES for 1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one is O=C(COc1ccc(Cl)c(F)c1)CC12CC(Nc3nc4ccccc4o3)(C1)C2.
What is the InChIKey of 1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one?
The InChIKey is LPWROZRNXZJVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3/c22-15-6-5-14(7-16(15)23)27-9-13(26)8-20-10-21(11-20,12-20)25-19-24-17-3-1-2-4-18(17)28-19/h1-7H,8-12H2,(H,24,25).
What are the key properties of 1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one?
1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one has a molecular weight of 400.84 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one is sourced from PubChem (CID 159422064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).