4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

C20H16FN7 — CID 46205806

IUPAC4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESNc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C20H16FN7/c21-15-8-6-14(7-9-15)17-23-19-16-12-27(11-10-13-4-2-1-3-5-13)25-18(16)24-20(22)28(19)26-17/h1-9,12H,10-11H2,(H2,22,24,25)
InChIKeyGMRHTQCCQOJVEP-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.11
Rot. Bonds4

About 4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (PubChem CID 46205806) has the molecular formula C20H16FN7 and a molecular weight of 373.40 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
PubChem CID46205806
Molecular FormulaC20H16FN7
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESNc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C20H16FN7/c21-15-8-6-14(7-9-15)17-23-19-16-12-27(11-10-13-4-2-1-3-5-13)25-18(16)24-20(22)28(19)26-17/h1-9,12H,10-11H2,(H2,22,24,25)
InChIKeyGMRHTQCCQOJVEP-UHFFFAOYSA-N
XLogP3.11
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The IUPAC name of 4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (CID 46205806) is 4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The canonical SMILES for 4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12.
What is the InChIKey of 4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The InChIKey is GMRHTQCCQOJVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7/c21-15-8-6-14(7-9-15)17-23-19-16-12-27(11-10-13-4-2-1-3-5-13)25-18(16)24-20(22)28(19)26-17/h1-9,12H,10-11H2,(H2,22,24,25).
What are the key properties of 4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine has a molecular weight of 373.40 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is sourced from PubChem (CID 46205806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).