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

C18H20ClFN4O2 — CID 86297371

IUPAC(2S,6S)-10-(2-chloro-4-fluorophenyl)-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)c(Cl)c1
InChIInChI=1S/C18H20ClFN4O2/c19-14-7-11(20)1-2-13(14)18-16-10-26-17-9-23(12-3-5-25-6-4-12)8-15(17)24(16)22-21-18/h1-2,7,12,15,17H,3-6,8-10H2/t15-,17-/m0/s1
InChIKeyCBGSTZUHDQZOBG-RDJZCZTQSA-N
MW378.84 g/mol
LogP2.67
Rot. Bonds2

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

(2S,6S)-10-(2-chloro-4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 86297371) has the molecular formula C18H20ClFN4O2 and a molecular weight of 378.84 g/mol. Its IUPAC name is (2S,6S)-10-(2-chloro-4-fluorophenyl)-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-(2-chloro-4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID86297371
Molecular FormulaC18H20ClFN4O2
Molecular Weight378.84 g/mol
Exact Mass378.13
IUPAC Name(2S,6S)-10-(2-chloro-4-fluorophenyl)-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)c(Cl)c1
InChIInChI=1S/C18H20ClFN4O2/c19-14-7-11(20)1-2-13(14)18-16-10-26-17-9-23(12-3-5-25-6-4-12)8-15(17)24(16)22-21-18/h1-2,7,12,15,17H,3-6,8-10H2/t15-,17-/m0/s1
InChIKeyCBGSTZUHDQZOBG-RDJZCZTQSA-N
XLogP2.67
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,6S)-10-(2-chloro-4-fluorophenyl)-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-(2-chloro-4-fluorophenyl)-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-(2-chloro-4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 86297371) is (2S,6S)-10-(2-chloro-4-fluorophenyl)-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-(2-chloro-4-fluorophenyl)-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-(2-chloro-4-fluorophenyl)-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)c(Cl)c1.
What is the InChIKey of (2S,6S)-10-(2-chloro-4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is CBGSTZUHDQZOBG-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H20ClFN4O2/c19-14-7-11(20)1-2-13(14)18-16-10-26-17-9-23(12-3-5-25-6-4-12)8-15(17)24(16)22-21-18/h1-2,7,12,15,17H,3-6,8-10H2/t15-,17-/m0/s1.
What are the key properties of (2S,6S)-10-(2-chloro-4-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2S,6S)-10-(2-chloro-4-fluorophenyl)-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 378.84 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-10-(2-chloro-4-fluorophenyl)-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 86297371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).