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

C18H17FN4O2 — CID 86298399

IUPAC(2R,6R)-10-(4-fluorophenyl)-4-(furan-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccc(-c2nnn3c2CO[C@@H]2CN(Cc4ccoc4)C[C@H]23)cc1
InChIInChI=1S/C18H17FN4O2/c19-14-3-1-13(2-4-14)18-16-11-25-17-9-22(7-12-5-6-24-10-12)8-15(17)23(16)21-20-18/h1-6,10,15,17H,7-9,11H2/t15-,17-/m1/s1
InChIKeyLVXRNLMOJBHMNP-NVXWUHKLSA-N
MW340.36 g/mol
LogP2.63
Rot. Bonds3

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

(2R,6R)-10-(4-fluorophenyl)-4-(furan-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 86298399) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is (2R,6R)-10-(4-fluorophenyl)-4-(furan-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2R,6R)-10-(4-fluorophenyl)-4-(furan-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID86298399
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name(2R,6R)-10-(4-fluorophenyl)-4-(furan-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccc(-c2nnn3c2CO[C@@H]2CN(Cc4ccoc4)C[C@H]23)cc1
InChIInChI=1S/C18H17FN4O2/c19-14-3-1-13(2-4-14)18-16-11-25-17-9-22(7-12-5-6-24-10-12)8-15(17)23(16)21-20-18/h1-6,10,15,17H,7-9,11H2/t15-,17-/m1/s1
InChIKeyLVXRNLMOJBHMNP-NVXWUHKLSA-N
XLogP2.63
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-10-(4-fluorophenyl)-4-(furan-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2R,6R)-10-(4-fluorophenyl)-4-(furan-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 86298399) is (2R,6R)-10-(4-fluorophenyl)-4-(furan-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2R,6R)-10-(4-fluorophenyl)-4-(furan-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2R,6R)-10-(4-fluorophenyl)-4-(furan-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Fc1ccc(-c2nnn3c2CO[C@@H]2CN(Cc4ccoc4)C[C@H]23)cc1.
What is the InChIKey of (2R,6R)-10-(4-fluorophenyl)-4-(furan-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is LVXRNLMOJBHMNP-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H17FN4O2/c19-14-3-1-13(2-4-14)18-16-11-25-17-9-22(7-12-5-6-24-10-12)8-15(17)23(16)21-20-18/h1-6,10,15,17H,7-9,11H2/t15-,17-/m1/s1.
What are the key properties of (2R,6R)-10-(4-fluorophenyl)-4-(furan-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2R,6R)-10-(4-fluorophenyl)-4-(furan-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 340.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-10-(4-fluorophenyl)-4-(furan-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 86298399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).