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

C18H21FN4O2 — CID 86295773

IUPAC(2S,6S)-10-(2-fluorophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccccc1-c1nnn2c1CO[C@H]1CN(C[C@@H]3CCOC3)C[C@@H]12
InChIInChI=1S/C18H21FN4O2/c19-14-4-2-1-3-13(14)18-16-11-25-17-9-22(7-12-5-6-24-10-12)8-15(17)23(16)21-20-18/h1-4,12,15,17H,5-11H2/t12-,15-,17-/m0/s1
InChIKeyQNXCNULTFJHZMR-NUTKFTJISA-N
MW344.39 g/mol
LogP1.88
Rot. Bonds3

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

(2S,6S)-10-(2-fluorophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 86295773) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is (2S,6S)-10-(2-fluorophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-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-[[(3S)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID86295773
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name(2S,6S)-10-(2-fluorophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccccc1-c1nnn2c1CO[C@H]1CN(C[C@@H]3CCOC3)C[C@@H]12
InChIInChI=1S/C18H21FN4O2/c19-14-4-2-1-3-13(14)18-16-11-25-17-9-22(7-12-5-6-24-10-12)8-15(17)23(16)21-20-18/h1-4,12,15,17H,5-11H2/t12-,15-,17-/m0/s1
InChIKeyQNXCNULTFJHZMR-NUTKFTJISA-N
XLogP1.88
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.88
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-[[(3S)-oxolan-3-yl]methyl]-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-[[(3S)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 86295773) is (2S,6S)-10-(2-fluorophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-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-[[(3S)-oxolan-3-yl]methyl]-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-[[(3S)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Fc1ccccc1-c1nnn2c1CO[C@H]1CN(C[C@@H]3CCOC3)C[C@@H]12.
What is the InChIKey of (2S,6S)-10-(2-fluorophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is QNXCNULTFJHZMR-NUTKFTJISA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-14-4-2-1-3-13(14)18-16-11-25-17-9-22(7-12-5-6-24-10-12)8-15(17)23(16)21-20-18/h1-4,12,15,17H,5-11H2/t12-,15-,17-/m0/s1.
What are the key properties of (2S,6S)-10-(2-fluorophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2S,6S)-10-(2-fluorophenyl)-4-[[(3S)-oxolan-3-yl]methyl]-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 1.88, 3 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-[[(3S)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 86295773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).