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

C22H16Cl2N4O2 — CID 139946185

IUPAC2-[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
SMILESCn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C22H16Cl2N4O2/c1-27-11-12(20(29)14-6-5-13(23)10-16(14)24)9-18(27)21-26-17-4-2-3-15-19(17)28(21)8-7-25-22(15)30/h2-6,9-11H,7-8H2,1H3,(H,25,30)
InChIKeyXDUBALXIUIYHRS-UHFFFAOYSA-N
MW439.30 g/mol
LogP4.32
Rot. Bonds3

About 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

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 (PubChem CID 139946185) has the molecular formula C22H16Cl2N4O2 and a molecular weight of 439.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID139946185
Molecular FormulaC22H16Cl2N4O2
Molecular Weight439.30 g/mol
Exact Mass438.07
IUPAC Name2-[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
SMILESCn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C22H16Cl2N4O2/c1-27-11-12(20(29)14-6-5-13(23)10-16(14)24)9-18(27)21-26-17-4-2-3-15-19(17)28(21)8-7-25-22(15)30/h2-6,9-11H,7-8H2,1H3,(H,25,30)
InChIKeyXDUBALXIUIYHRS-UHFFFAOYSA-N
XLogP4.32
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-(3-chloro-4-methoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946198
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-(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-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946230
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
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-(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
2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 142654349

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nc2cccc3c2n1CCNC3=O.
What is the InChIKey of 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?
The InChIKey is XDUBALXIUIYHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O2/c1-27-11-12(20(29)14-6-5-13(23)10-16(14)24)9-18(27)21-26-17-4-2-3-15-19(17)28(21)8-7-25-22(15)30/h2-6,9-11H,7-8H2,1H3,(H,25,30).
What are the key properties of 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?
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 has a molecular weight of 439.30 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139946185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).