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

C19H20ClF3N4O2 — CID 86297179

IUPAC(2S,6S)-10-[2-chloro-4-(trifluoromethyl)phenyl]-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFC(F)(F)c1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)c(Cl)c1
InChIInChI=1S/C19H20ClF3N4O2/c20-14-7-11(19(21,22)23)1-2-13(14)18-16-10-29-17-9-26(12-3-5-28-6-4-12)8-15(17)27(16)25-24-18/h1-2,7,12,15,17H,3-6,8-10H2/t15-,17-/m0/s1
InChIKeyDVCGAUADRZZLFE-RDJZCZTQSA-N
MW428.84 g/mol
LogP3.55
Rot. Bonds2

About (2S,6S)-10-[2-chloro-4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 86297179) has the molecular formula C19H20ClF3N4O2 and a molecular weight of 428.84 g/mol. Its IUPAC name is (2S,6S)-10-[2-chloro-4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID86297179
Molecular FormulaC19H20ClF3N4O2
Molecular Weight428.84 g/mol
Exact Mass428.12
IUPAC Name(2S,6S)-10-[2-chloro-4-(trifluoromethyl)phenyl]-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFC(F)(F)c1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)c(Cl)c1
InChIInChI=1S/C19H20ClF3N4O2/c20-14-7-11(19(21,22)23)1-2-13(14)18-16-10-29-17-9-26(12-3-5-28-6-4-12)8-15(17)27(16)25-24-18/h1-2,7,12,15,17H,3-6,8-10H2/t15-,17-/m0/s1
InChIKeyDVCGAUADRZZLFE-RDJZCZTQSA-N
XLogP3.55
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,6S)-10-[2-chloro-4-(trifluoromethyl)phenyl]-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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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
(2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 42611023
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-10-[2-chloro-4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 86297179) is (2S,6S)-10-[2-chloro-4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is FC(F)(F)c1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)c(Cl)c1.
What is the InChIKey of (2S,6S)-10-[2-chloro-4-(trifluoromethyl)phenyl]-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is DVCGAUADRZZLFE-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2/c20-14-7-11(19(21,22)23)1-2-13(14)18-16-10-29-17-9-26(12-3-5-28-6-4-12)8-15(17)27(16)25-24-18/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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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 428.84 g/mol, XLogP of 3.55, 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-(trifluoromethyl)phenyl]-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 86297179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).