[2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H19ClN6O2 — CID 129179536

IUPAC[2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CC2CN(c3nc4ccc(Cl)cc4o3)CC2C1
InChIInChI=1S/C22H19ClN6O2/c23-16-5-6-18-20(9-16)31-22(26-18)28-12-14-10-27(11-15(14)13-28)21(30)17-3-1-2-4-19(17)29-24-7-8-25-29/h1-9,14-15H,10-13H2
InChIKeySYRYWTBTKAPNCU-UHFFFAOYSA-N
MW434.89 g/mol
LogP3.27
Rot. Bonds3

About [2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone

[2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 129179536) has the molecular formula C22H19ClN6O2 and a molecular weight of 434.89 g/mol. Its IUPAC name is [2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID129179536
Molecular FormulaC22H19ClN6O2
Molecular Weight434.89 g/mol
Exact Mass434.13
IUPAC Name[2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CC2CN(c3nc4ccc(Cl)cc4o3)CC2C1
InChIInChI=1S/C22H19ClN6O2/c23-16-5-6-18-20(9-16)31-22(26-18)28-12-14-10-27(11-15(14)13-28)21(30)17-3-1-2-4-19(17)29-24-7-8-25-29/h1-9,14-15H,10-13H2
InChIKeySYRYWTBTKAPNCU-UHFFFAOYSA-N
XLogP3.27
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 89487805
[7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone
CID 89487882
[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 89487903
[2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 67116596
[8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 77283300
[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-cyclopropylmethanone
CID 171335973
3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide
CID 129181260
[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 78322594
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67116208
[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121258428
[2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone
CID 129179387
[2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 121427945

Frequently Asked Questions

What is the IUPAC name of [2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 129179536) is [2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone is O=C(c1ccccc1-n1nccn1)N1CC2CN(c3nc4ccc(Cl)cc4o3)CC2C1.
What is the InChIKey of [2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is SYRYWTBTKAPNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O2/c23-16-5-6-18-20(9-16)31-22(26-18)28-12-14-10-27(11-15(14)13-28)21(30)17-3-1-2-4-19(17)29-24-7-8-25-29/h1-9,14-15H,10-13H2.
What are the key properties of [2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
[2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 434.89 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 129179536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).