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

C23H21Cl2FN2O4 — CID 157322712

IUPAC6-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
SMILESO=C(COc1ccc(Cl)c(F)c1)CC12CC(NC(=O)C3CNc4cc(Cl)ccc4O3)(C1)C2
InChIInChI=1S/C23H21Cl2FN2O4/c24-13-1-4-19-18(5-13)27-8-20(32-19)21(30)28-23-10-22(11-23,12-23)7-14(29)9-31-15-2-3-16(25)17(26)6-15/h1-6,20,27H,7-12H2,(H,28,30)
InChIKeyBEIYILPKNHZGTO-UHFFFAOYSA-N
MW479.34 g/mol
LogP4.38
Rot. Bonds7

About 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

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 (PubChem CID 157322712) has the molecular formula C23H21Cl2FN2O4 and a molecular weight of 479.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID157322712
Molecular FormulaC23H21Cl2FN2O4
Molecular Weight479.34 g/mol
Exact Mass478.09
IUPAC Name6-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
SMILESO=C(COc1ccc(Cl)c(F)c1)CC12CC(NC(=O)C3CNc4cc(Cl)ccc4O3)(C1)C2
InChIInChI=1S/C23H21Cl2FN2O4/c24-13-1-4-19-18(5-13)27-8-20(32-19)21(30)28-23-10-22(11-23,12-23)7-14(29)9-31-15-2-3-16(25)17(26)6-15/h1-6,20,27H,7-12H2,(H,28,30)
InChIKeyBEIYILPKNHZGTO-UHFFFAOYSA-N
XLogP4.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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
(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
(2R)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 155256713
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155256918
N-[3-[2-(6-chloro-4-ethyl-4-hydroxy-2,3-dihydrochromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 163727270
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]indolizine-2-carboxamide
CID 161343802
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-(2-hydroxyacetyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 163525279
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155256788
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 142586609
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 158708318
(3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 142586574
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 163877508

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(COc1ccc(Cl)c(F)c1)CC12CC(NC(=O)C3CNc4cc(Cl)ccc4O3)(C1)C2.
What is the InChIKey of 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?
The InChIKey is BEIYILPKNHZGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O4/c24-13-1-4-19-18(5-13)27-8-20(32-19)21(30)28-23-10-22(11-23,12-23)7-14(29)9-31-15-2-3-16(25)17(26)6-15/h1-6,20,27H,7-12H2,(H,28,30).
What are the key properties of 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?
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 has a molecular weight of 479.34 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157322712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).