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

C19H18FN5O — CID 86297989

IUPAC(2R,6R)-10-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccccc1-c1nnn2c1CO[C@@H]1CN(Cc3cccnc3)C[C@H]12
InChIInChI=1S/C19H18FN5O/c20-15-6-2-1-5-14(15)19-17-12-26-18-11-24(9-13-4-3-7-21-8-13)10-16(18)25(17)23-22-19/h1-8,16,18H,9-12H2/t16-,18-/m1/s1
InChIKeyHYSGNQCRZJJWHT-SJLPKXTDSA-N
MW351.38 g/mol
LogP2.43
Rot. Bonds3

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

(2R,6R)-10-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 86297989) has the molecular formula C19H18FN5O and a molecular weight of 351.38 g/mol. Its IUPAC name is (2R,6R)-10-(2-fluorophenyl)-4-(pyridin-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-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID86297989
Molecular FormulaC19H18FN5O
Molecular Weight351.38 g/mol
Exact Mass351.15
IUPAC Name(2R,6R)-10-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccccc1-c1nnn2c1CO[C@@H]1CN(Cc3cccnc3)C[C@H]12
InChIInChI=1S/C19H18FN5O/c20-15-6-2-1-5-14(15)19-17-12-26-18-11-24(9-13-4-3-7-21-8-13)10-16(18)25(17)23-22-19/h1-8,16,18H,9-12H2/t16-,18-/m1/s1
InChIKeyHYSGNQCRZJJWHT-SJLPKXTDSA-N
XLogP2.43
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-10-(2-fluorophenyl)-4-(pyridin-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-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 86297989) is (2R,6R)-10-(2-fluorophenyl)-4-(pyridin-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-(2-fluorophenyl)-4-(pyridin-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-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Fc1ccccc1-c1nnn2c1CO[C@@H]1CN(Cc3cccnc3)C[C@H]12.
What is the InChIKey of (2R,6R)-10-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is HYSGNQCRZJJWHT-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H18FN5O/c20-15-6-2-1-5-14(15)19-17-12-26-18-11-24(9-13-4-3-7-21-8-13)10-16(18)25(17)23-22-19/h1-8,16,18H,9-12H2/t16-,18-/m1/s1.
What are the key properties of (2R,6R)-10-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2R,6R)-10-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 351.38 g/mol, XLogP of 2.43, 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-(pyridin-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 86297989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).