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

C19H17F2N5O — CID 86297369

IUPAC(2S,6S)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccc(CN2C[C@@H]3OCc4c(-c5ccncc5F)nnn4[C@H]3C2)cc1
InChIInChI=1S/C19H17F2N5O/c20-13-3-1-12(2-4-13)8-25-9-16-18(10-25)27-11-17-19(23-24-26(16)17)14-5-6-22-7-15(14)21/h1-7,16,18H,8-11H2/t16-,18-/m0/s1
InChIKeySLUPRMVFMCSQMB-WMZOPIPTSA-N
MW369.38 g/mol
LogP2.57
Rot. Bonds3

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

(2S,6S)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 86297369) has the molecular formula C19H17F2N5O and a molecular weight of 369.38 g/mol. Its IUPAC name is (2S,6S)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2S,6S)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID86297369
Molecular FormulaC19H17F2N5O
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name(2S,6S)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccc(CN2C[C@@H]3OCc4c(-c5ccncc5F)nnn4[C@H]3C2)cc1
InChIInChI=1S/C19H17F2N5O/c20-13-3-1-12(2-4-13)8-25-9-16-18(10-25)27-11-17-19(23-24-26(16)17)14-5-6-22-7-15(14)21/h1-7,16,18H,8-11H2/t16-,18-/m0/s1
InChIKeySLUPRMVFMCSQMB-WMZOPIPTSA-N
XLogP2.57
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2S,6S)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 86297369) is (2S,6S)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2S,6S)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2S,6S)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Fc1ccc(CN2C[C@@H]3OCc4c(-c5ccncc5F)nnn4[C@H]3C2)cc1.
What is the InChIKey of (2S,6S)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is SLUPRMVFMCSQMB-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H17F2N5O/c20-13-3-1-12(2-4-13)8-25-9-16-18(10-25)27-11-17-19(23-24-26(16)17)14-5-6-22-7-15(14)21/h1-7,16,18H,8-11H2/t16-,18-/m0/s1.
What are the key properties of (2S,6S)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2S,6S)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 369.38 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 86297369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).