(2S,6S)-10-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C17H20FN5O2 — CID 86296794

IUPAC(2S,6S)-10-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)nc1
InChIInChI=1S/C17H20FN5O2/c18-11-1-2-13(19-7-11)17-15-10-25-16-9-22(12-3-5-24-6-4-12)8-14(16)23(15)21-20-17/h1-2,7,12,14,16H,3-6,8-10H2/t14-,16-/m0/s1
InChIKeyXHLJXXYXMXBPCH-HOCLYGCPSA-N
MW345.38 g/mol
LogP1.41
Rot. Bonds2

About (2S,6S)-10-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

(2S,6S)-10-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 86296794) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is (2S,6S)-10-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID86296794
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name(2S,6S)-10-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)nc1
InChIInChI=1S/C17H20FN5O2/c18-11-1-2-13(19-7-11)17-15-10-25-16-9-22(12-3-5-24-6-4-12)8-14(16)23(15)21-20-17/h1-2,7,12,14,16H,3-6,8-10H2/t14-,16-/m0/s1
InChIKeyXHLJXXYXMXBPCH-HOCLYGCPSA-N
XLogP1.41
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S,6S)-10-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-10-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 86296794) is (2S,6S)-10-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Fc1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)nc1.
What is the InChIKey of (2S,6S)-10-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is XHLJXXYXMXBPCH-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H20FN5O2/c18-11-1-2-13(19-7-11)17-15-10-25-16-9-22(12-3-5-24-6-4-12)8-14(16)23(15)21-20-17/h1-2,7,12,14,16H,3-6,8-10H2/t14-,16-/m0/s1.
What are the key properties of (2S,6S)-10-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2S,6S)-10-(5-fluoro-2-pyridinyl)-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 345.38 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-10-(5-fluoro-2-pyridinyl)-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 86296794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).