(9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

C20H14F6N3O+ — CID 134940148

IUPAC(9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
SMILESFC(F)(F)c1cc(-n2c[n+]3c(n2)CO[C@@H]2Cc4ccccc4C23)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14F6N3O/c21-19(22,23)12-6-13(20(24,25)26)8-14(7-12)29-10-28-17(27-29)9-30-16-5-11-3-1-2-4-15(11)18(16)28/h1-4,6-8,10,16,18H,5,9H2/q+1/t16-,18?/m1/s1
InChIKeyAMLILRXONHBXKH-PYUWXLGESA-N
MW426.34 g/mol
LogP4.24
Rot. Bonds1

About (9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

(9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (PubChem CID 134940148) has the molecular formula C20H14F6N3O+ and a molecular weight of 426.34 g/mol. Its IUPAC name is (9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene.

Molecular Properties

Compound Name(9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
PubChem CID134940148
Molecular FormulaC20H14F6N3O+
Molecular Weight426.34 g/mol
Exact Mass426.10
IUPAC Name(9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
SMILESFC(F)(F)c1cc(-n2c[n+]3c(n2)CO[C@@H]2Cc4ccccc4C23)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14F6N3O/c21-19(22,23)12-6-13(20(24,25)26)8-14(7-12)29-10-28-17(27-29)9-30-16-5-11-3-1-2-4-15(11)18(16)28/h1-4,6-8,10,16,18H,5,9H2/q+1/t16-,18?/m1/s1
InChIKeyAMLILRXONHBXKH-PYUWXLGESA-N
XLogP4.24
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The IUPAC name of (9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (CID 134940148) is (9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene.
What is the SMILES notation for (9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The canonical SMILES for (9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene is FC(F)(F)c1cc(-n2c[n+]3c(n2)CO[C@@H]2Cc4ccccc4C23)cc(C(F)(F)F)c1.
What is the InChIKey of (9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The InChIKey is AMLILRXONHBXKH-PYUWXLGESA-N. The full InChI is InChI=1S/C20H14F6N3O/c21-19(22,23)12-6-13(20(24,25)26)8-14(7-12)29-10-28-17(27-29)9-30-16-5-11-3-1-2-4-15(11)18(16)28/h1-4,6-8,10,16,18H,5,9H2/q+1/t16-,18?/m1/s1.
What are the key properties of (9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
(9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene has a molecular weight of 426.34 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene is sourced from PubChem (CID 134940148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).