(2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C20H19FN4O — CID 44594288

IUPAC(2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1cccc(-c2nnn3c2CO[C@H]2CN(Cc4ccccc4)C[C@@H]23)c1
InChIInChI=1S/C20H19FN4O/c21-16-8-4-7-15(9-16)20-18-13-26-19-12-24(10-14-5-2-1-3-6-14)11-17(19)25(18)23-22-20/h1-9,17,19H,10-13H2/t17-,19-/m0/s1
InChIKeyXUDWTQIZHUWYLB-HKUYNNGSSA-N
MW350.40 g/mol
LogP3.04
Rot. Bonds3

About (2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

(2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 44594288) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is (2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID44594288
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name(2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1cccc(-c2nnn3c2CO[C@H]2CN(Cc4ccccc4)C[C@@H]23)c1
InChIInChI=1S/C20H19FN4O/c21-16-8-4-7-15(9-16)20-18-13-26-19-12-24(10-14-5-2-1-3-6-14)11-17(19)25(18)23-22-20/h1-9,17,19H,10-13H2/t17-,19-/m0/s1
InChIKeyXUDWTQIZHUWYLB-HKUYNNGSSA-N
XLogP3.04
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 44594288) is (2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Fc1cccc(-c2nnn3c2CO[C@H]2CN(Cc4ccccc4)C[C@@H]23)c1.
What is the InChIKey of (2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is XUDWTQIZHUWYLB-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H19FN4O/c21-16-8-4-7-15(9-16)20-18-13-26-19-12-24(10-14-5-2-1-3-6-14)11-17(19)25(18)23-22-20/h1-9,17,19H,10-13H2/t17-,19-/m0/s1.
What are the key properties of (2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 350.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 44594288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).