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

C20H15ClFN5 — CID 50800760

IUPACN-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESFc1ccc(Nc2c3c(nc4nc(-c5ccccc5)nn24)CCC3)cc1Cl
InChIInChI=1S/C20H15ClFN5/c21-15-11-13(9-10-16(15)22)23-19-14-7-4-8-17(14)24-20-25-18(26-27(19)20)12-5-2-1-3-6-12/h1-3,5-6,9-11,23H,4,7-8H2
InChIKeyVTRYVIAQNBEMOK-UHFFFAOYSA-N
MW379.83 g/mol
LogP4.82
Rot. Bonds3

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

N-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 50800760) has the molecular formula C20H15ClFN5 and a molecular weight of 379.83 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID50800760
Molecular FormulaC20H15ClFN5
Molecular Weight379.83 g/mol
Exact Mass379.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESFc1ccc(Nc2c3c(nc4nc(-c5ccccc5)nn24)CCC3)cc1Cl
InChIInChI=1S/C20H15ClFN5/c21-15-11-13(9-10-16(15)22)23-19-14-7-4-8-17(14)24-20-25-18(26-27(19)20)12-5-2-1-3-6-12/h1-3,5-6,9-11,23H,4,7-8H2
InChIKeyVTRYVIAQNBEMOK-UHFFFAOYSA-N
XLogP4.82
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 50800760) is N-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is Fc1ccc(Nc2c3c(nc4nc(-c5ccccc5)nn24)CCC3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is VTRYVIAQNBEMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5/c21-15-11-13(9-10-16(15)22)23-19-14-7-4-8-17(14)24-20-25-18(26-27(19)20)12-5-2-1-3-6-12/h1-3,5-6,9-11,23H,4,7-8H2.
What are the key properties of N-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 379.83 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 50800760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).