[11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C28H29Cl2FN6O — CID 71228622

IUPAC[11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cccc(Cl)c2Cl)n2nc(C)c3c2N1CCN3C
InChIInChI=1S/C28H29Cl2FN6O/c1-17-25-27-36(16-11-33(25)3)18(2)23(26(37(27)32-17)21-5-4-6-22(29)24(21)30)28(38)35-14-12-34(13-15-35)20-9-7-19(31)8-10-20/h4-10,26H,11-16H2,1-3H3
InChIKeySHNQOEHLDSMCCK-UHFFFAOYSA-N
MW555.49 g/mol
LogP5.12
Rot. Bonds3

About [11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 71228622) has the molecular formula C28H29Cl2FN6O and a molecular weight of 555.49 g/mol. Its IUPAC name is [11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID71228622
Molecular FormulaC28H29Cl2FN6O
Molecular Weight555.49 g/mol
Exact Mass554.18
IUPAC Name[11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cccc(Cl)c2Cl)n2nc(C)c3c2N1CCN3C
InChIInChI=1S/C28H29Cl2FN6O/c1-17-25-27-36(16-11-33(25)3)18(2)23(26(37(27)32-17)21-5-4-6-22(29)24(21)30)28(38)35-14-12-34(13-15-35)20-9-7-19(31)8-10-20/h4-10,26H,11-16H2,1-3H3
InChIKeySHNQOEHLDSMCCK-UHFFFAOYSA-N
XLogP5.12
TPSA47.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 135547937
[7-(2,3-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;bis(7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,N,2,5-tetramethyl-7H-pyrazolo[1,5-a]pyrimidine-4-carboxamide);N,N-dimethylcarbamoyl chloride
CID 158844151
(5-chloro-1,3-dimethylpyrazol-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 18282259
[7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 90736568
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
(4-chloro-3-methyl-1,2-oxazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 5308711
[4-(4-fluorophenyl)piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 110697414
(3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 28723150
(2-chloro-4-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 100520261
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2097237
[(7R)-7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450119
[7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135528474

Frequently Asked Questions

What is the IUPAC name of [11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 71228622) is [11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cccc(Cl)c2Cl)n2nc(C)c3c2N1CCN3C.
What is the InChIKey of [11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is SHNQOEHLDSMCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN6O/c1-17-25-27-36(16-11-33(25)3)18(2)23(26(37(27)32-17)21-5-4-6-22(29)24(21)30)28(38)35-14-12-34(13-15-35)20-9-7-19(31)8-10-20/h4-10,26H,11-16H2,1-3H3.
What are the key properties of [11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 555.49 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 71228622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).