(2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene

C20H19FN4 — CID 71764509

IUPAC(2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene
SMILESFc1ccccc1[C@H]1c2c(-c3ccccc3)nnn2C[C@@H]2CCCN21
InChIInChI=1S/C20H19FN4/c21-17-11-5-4-10-16(17)19-20-18(14-7-2-1-3-8-14)22-23-25(20)13-15-9-6-12-24(15)19/h1-5,7-8,10-11,15,19H,6,9,12-13H2/t15-,19-/m0/s1
InChIKeyZSHOMCVWYOPSSY-KXBFYZLASA-N
MW334.40 g/mol
LogP3.65
Rot. Bonds2

About (2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene

(2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene (PubChem CID 71764509) has the molecular formula C20H19FN4 and a molecular weight of 334.40 g/mol. Its IUPAC name is (2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene.

Molecular Properties

Compound Name(2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene
PubChem CID71764509
Molecular FormulaC20H19FN4
Molecular Weight334.40 g/mol
Exact Mass334.16
IUPAC Name(2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene
SMILESFc1ccccc1[C@H]1c2c(-c3ccccc3)nnn2C[C@@H]2CCCN21
InChIInChI=1S/C20H19FN4/c21-17-11-5-4-10-16(17)19-20-18(14-7-2-1-3-8-14)22-23-25(20)13-15-9-6-12-24(15)19/h1-5,7-8,10-11,15,19H,6,9,12-13H2/t15-,19-/m0/s1
InChIKeyZSHOMCVWYOPSSY-KXBFYZLASA-N
XLogP3.65
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
The IUPAC name of (2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene (CID 71764509) is (2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene.
What is the SMILES notation for (2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
The canonical SMILES for (2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene is Fc1ccccc1[C@H]1c2c(-c3ccccc3)nnn2C[C@@H]2CCCN21.
What is the InChIKey of (2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
The InChIKey is ZSHOMCVWYOPSSY-KXBFYZLASA-N. The full InChI is InChI=1S/C20H19FN4/c21-17-11-5-4-10-16(17)19-20-18(14-7-2-1-3-8-14)22-23-25(20)13-15-9-6-12-24(15)19/h1-5,7-8,10-11,15,19H,6,9,12-13H2/t15-,19-/m0/s1.
What are the key properties of (2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
(2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene has a molecular weight of 334.40 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-2-(2-fluorophenyl)-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene is sourced from PubChem (CID 71764509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).