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

C20H17F4N5O — CID 86295352

IUPAC(2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccccc1-c1nnn2c1CO[C@@H]1CN(Cc3ccc(C(F)(F)F)nc3)C[C@H]12
InChIInChI=1S/C20H17F4N5O/c21-14-4-2-1-3-13(14)19-16-11-30-17-10-28(9-15(17)29(16)27-26-19)8-12-5-6-18(25-7-12)20(22,23)24/h1-7,15,17H,8-11H2/t15-,17-/m1/s1
InChIKeyQORMYYLYGYPTTO-NVXWUHKLSA-N
MW419.38 g/mol
LogP3.45
Rot. Bonds3

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

(2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 86295352) has the molecular formula C20H17F4N5O and a molecular weight of 419.38 g/mol. Its IUPAC name is (2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID86295352
Molecular FormulaC20H17F4N5O
Molecular Weight419.38 g/mol
Exact Mass419.14
IUPAC Name(2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccccc1-c1nnn2c1CO[C@@H]1CN(Cc3ccc(C(F)(F)F)nc3)C[C@H]12
InChIInChI=1S/C20H17F4N5O/c21-14-4-2-1-3-13(14)19-16-11-30-17-10-28(9-15(17)29(16)27-26-19)8-12-5-6-18(25-7-12)20(22,23)24/h1-7,15,17H,8-11H2/t15-,17-/m1/s1
InChIKeyQORMYYLYGYPTTO-NVXWUHKLSA-N
XLogP3.45
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene with MolForge

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Related Compounds

(2R,6R)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 24862176
(2R,6R)-4-benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 24862231
(2S,6S)-4-benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594147
(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
4-Benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 67404471
4-Benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 74336706
(2S,6S)-10-(2-fluorophenyl)-4-[(6-methoxy-3-pyridinyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295354
(2R,6R)-10-(2-fluorophenyl)-4-[(6-methoxy-3-pyridinyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295356
(2R,6R)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295555
(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295561
(2R,6R)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295563
(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

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 86295352) is (2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Fc1ccccc1-c1nnn2c1CO[C@@H]1CN(Cc3ccc(C(F)(F)F)nc3)C[C@H]12.
What is the InChIKey of (2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is QORMYYLYGYPTTO-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H17F4N5O/c21-14-4-2-1-3-13(14)19-16-11-30-17-10-28(9-15(17)29(16)27-26-19)8-12-5-6-18(25-7-12)20(22,23)24/h1-7,15,17H,8-11H2/t15-,17-/m1/s1.
What are the key properties of (2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 419.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 86295352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).