6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one

C24H22FN7O2 — CID 141456166

IUPAC6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CN(c4nc5ccc(F)cc5c(=O)[nH]4)CC3C2)c1
InChIInChI=1S/C24H22FN7O2/c1-14-2-5-21(32-26-6-7-27-32)19(8-14)23(34)30-10-15-12-31(13-16(15)11-30)24-28-20-4-3-17(25)9-18(20)22(33)29-24/h2-9,15-16H,10-13H2,1H3,(H,28,29,33)
InChIKeyWUIBSRSDOBWATN-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.16
Rot. Bonds3

About 6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one

6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one (PubChem CID 141456166) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is 6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one
PubChem CID141456166
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CN(c4nc5ccc(F)cc5c(=O)[nH]4)CC3C2)c1
InChIInChI=1S/C24H22FN7O2/c1-14-2-5-21(32-26-6-7-27-32)19(8-14)23(34)30-10-15-12-31(13-16(15)11-30)24-28-20-4-3-17(25)9-18(20)22(33)29-24/h2-9,15-16H,10-13H2,1H3,(H,28,29,33)
InChIKeyWUIBSRSDOBWATN-UHFFFAOYSA-N
XLogP2.16
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one with MolForge

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Related Compounds

6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one
CID 163836653
[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-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52917537
[(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 168869599
[4-fluoro-2-(triazol-2-yl)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 174172588
[2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 67116412
[2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 70981024
5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137137554
[3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964000
[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride
CID 67982219
tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 170648475
1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one
CID 118870555

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one (CID 141456166) is 6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one is Cc1ccc(-n2nccn2)c(C(=O)N2CC3CN(c4nc5ccc(F)cc5c(=O)[nH]4)CC3C2)c1.
What is the InChIKey of 6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one?
The InChIKey is WUIBSRSDOBWATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-14-2-5-21(32-26-6-7-27-32)19(8-14)23(34)30-10-15-12-31(13-16(15)11-30)24-28-20-4-3-17(25)9-18(20)22(33)29-24/h2-9,15-16H,10-13H2,1H3,(H,28,29,33).
What are the key properties of 6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one?
6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one has a molecular weight of 459.49 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 141456166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).