2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C22H16F2N4O2 — CID 139946217

IUPAC2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCn1cc(C(=O)c2c(F)cccc2F)cc1-c1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C22H16F2N4O2/c1-27-11-12(20(29)18-14(23)5-3-6-15(18)24)10-17(27)21-26-16-7-2-4-13-19(16)28(21)9-8-25-22(13)30/h2-7,10-11H,8-9H2,1H3,(H,25,30)
InChIKeyQXKIQEVVQNYFKC-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.29
Rot. Bonds3

About 2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 139946217) has the molecular formula C22H16F2N4O2 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID139946217
Molecular FormulaC22H16F2N4O2
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCn1cc(C(=O)c2c(F)cccc2F)cc1-c1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C22H16F2N4O2/c1-27-11-12(20(29)18-14(23)5-3-6-15(18)24)10-17(27)21-26-16-7-2-4-13-19(16)28(21)9-8-25-22(13)30/h2-7,10-11H,8-9H2,1H3,(H,25,30)
InChIKeyQXKIQEVVQNYFKC-UHFFFAOYSA-N
XLogP3.29
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946185
2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548573
2-(4-benzoylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946204
2-(2-methyl-4-pyridinyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20577048
2-(1-methylpyrazol-4-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946194
2-(6-methyl-2-pyridinyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946211
2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946251
2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946280
2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20779915
6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile
CID 70113663
2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 70128555
2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548558

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 139946217) is 2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is Cn1cc(C(=O)c2c(F)cccc2F)cc1-c1nc2cccc3c2n1CCNC3=O.
What is the InChIKey of 2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is QXKIQEVVQNYFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O2/c1-27-11-12(20(29)18-14(23)5-3-6-15(18)24)10-17(27)21-26-16-7-2-4-13-19(16)28(21)9-8-25-22(13)30/h2-7,10-11H,8-9H2,1H3,(H,25,30).
What are the key properties of 2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 406.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 139946217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).