11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C21H17ClFN5 — CID 50801597

IUPAC11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESFc1cccc(Nc2c3c(nc4nc(Cc5ccc(Cl)cc5)nn24)CCC3)c1
InChIInChI=1S/C21H17ClFN5/c22-14-9-7-13(8-10-14)11-19-26-21-25-18-6-2-5-17(18)20(28(21)27-19)24-16-4-1-3-15(23)12-16/h1,3-4,7-10,12,24H,2,5-6,11H2
InChIKeyQCBUNNNPZLIRGX-UHFFFAOYSA-N
MW393.85 g/mol
LogP4.74
Rot. Bonds4

About 11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 50801597) has the molecular formula C21H17ClFN5 and a molecular weight of 393.85 g/mol. Its IUPAC name is 11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID50801597
Molecular FormulaC21H17ClFN5
Molecular Weight393.85 g/mol
Exact Mass393.12
IUPAC Name11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESFc1cccc(Nc2c3c(nc4nc(Cc5ccc(Cl)cc5)nn24)CCC3)c1
InChIInChI=1S/C21H17ClFN5/c22-14-9-7-13(8-10-14)11-19-26-21-25-18-6-2-5-17(18)20(28(21)27-19)24-16-4-1-3-15(23)12-16/h1,3-4,7-10,12,24H,2,5-6,11H2
InChIKeyQCBUNNNPZLIRGX-UHFFFAOYSA-N
XLogP4.74
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 50801597) is 11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is Fc1cccc(Nc2c3c(nc4nc(Cc5ccc(Cl)cc5)nn24)CCC3)c1.
What is the InChIKey of 11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is QCBUNNNPZLIRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5/c22-14-9-7-13(8-10-14)11-19-26-21-25-18-6-2-5-17(18)20(28(21)27-19)24-16-4-1-3-15(23)12-16/h1,3-4,7-10,12,24H,2,5-6,11H2.
What are the key properties of 11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 393.85 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 50801597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).