2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C16H13ClFN3 — CID 82274863

IUPAC2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCc1nn2c(Cl)c3c(nc2c1-c1ccccc1F)CCC3
InChIInChI=1S/C16H13ClFN3/c1-9-14(10-5-2-3-7-12(10)18)16-19-13-8-4-6-11(13)15(17)21(16)20-9/h2-3,5,7H,4,6,8H2,1H3
InChIKeyMIWMKUWEAOWSDA-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.99
Rot. Bonds1

About 2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 82274863) has the molecular formula C16H13ClFN3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID82274863
Molecular FormulaC16H13ClFN3
Molecular Weight301.75 g/mol
Exact Mass301.08
IUPAC Name2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCc1nn2c(Cl)c3c(nc2c1-c1ccccc1F)CCC3
InChIInChI=1S/C16H13ClFN3/c1-9-14(10-5-2-3-7-12(10)18)16-19-13-8-4-6-11(13)15(17)21(16)20-9/h2-3,5,7H,4,6,8H2,1H3
InChIKeyMIWMKUWEAOWSDA-UHFFFAOYSA-N
XLogP3.99
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-chloro-3-(3,4-dichlorophenyl)-2-methyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 82274820
2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82274875
9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 82274827
2-chloro-10-ethyl-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82274855
10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 1319941
10-(4-methoxy-2-methylphenyl)-11-methyl-2-(2-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 10110513
3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 178068106
10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
CID 68707036
4-(2,4-dichlorophenyl)-3-methyl-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233399
10-(4-methoxy-2-methylphenyl)-11-methyl-N-(2-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 10157720
4-(2,3-dimethylphenyl)-3-methyl-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233396
10-(2-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 82274102

Frequently Asked Questions

What is the IUPAC name of 2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 82274863) is 2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is Cc1nn2c(Cl)c3c(nc2c1-c1ccccc1F)CCC3.
What is the InChIKey of 2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is MIWMKUWEAOWSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3/c1-9-14(10-5-2-3-7-12(10)18)16-19-13-8-4-6-11(13)15(17)21(16)20-9/h2-3,5,7H,4,6,8H2,1H3.
What are the key properties of 2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 301.75 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 82274863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).