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

C18H21FN4O2 — CID 86295769

IUPAC(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccccc1-c1nnn2c1CO[C@H]1CN(C3CCOCC3)C[C@@H]12
InChIInChI=1S/C18H21FN4O2/c19-14-4-2-1-3-13(14)18-16-11-25-17-10-22(12-5-7-24-8-6-12)9-15(17)23(16)21-20-18/h1-4,12,15,17H,5-11H2/t15-,17-/m0/s1
InChIKeyBDGYETAZOZBDHE-RDJZCZTQSA-N
MW344.39 g/mol
LogP2.02
Rot. Bonds2

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

(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 86295769) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID86295769
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccccc1-c1nnn2c1CO[C@H]1CN(C3CCOCC3)C[C@@H]12
InChIInChI=1S/C18H21FN4O2/c19-14-4-2-1-3-13(14)18-16-11-25-17-10-22(12-5-7-24-8-6-12)9-15(17)23(16)21-20-18/h1-4,12,15,17H,5-11H2/t15-,17-/m0/s1
InChIKeyBDGYETAZOZBDHE-RDJZCZTQSA-N
XLogP2.02
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 86295769) is (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Fc1ccccc1-c1nnn2c1CO[C@H]1CN(C3CCOCC3)C[C@@H]12.
What is the InChIKey of (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is BDGYETAZOZBDHE-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-14-4-2-1-3-13(14)18-16-11-25-17-10-22(12-5-7-24-8-6-12)9-15(17)23(16)21-20-18/h1-4,12,15,17H,5-11H2/t15-,17-/m0/s1.
What are the key properties of (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 344.39 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 86295769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).