(9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene

C18H13F5N3O+ — CID 88562065

IUPAC(9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene
SMILESFc1c(F)c(F)c(-n2c[n+]3c(n2)CO[C@H]2CC4=CC=CC[C@H]4C23)c(F)c1F
InChIInChI=1S/C18H13F5N3O/c19-12-13(20)15(22)18(16(23)14(12)21)26-7-25-11(24-26)6-27-10-5-8-3-1-2-4-9(8)17(10)25/h1-3,7,9-10,17H,4-6H2/q+1/t9-,10+,17?/m1/s1
InChIKeyJWHWGGPVTGMXJJ-ALJWHKCZSA-N
MW382.31 g/mol
LogP3.20
Rot. Bonds1

About (9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene

(9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene (PubChem CID 88562065) has the molecular formula C18H13F5N3O+ and a molecular weight of 382.31 g/mol. Its IUPAC name is (9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene.

Molecular Properties

Compound Name(9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene
PubChem CID88562065
Molecular FormulaC18H13F5N3O+
Molecular Weight382.31 g/mol
Exact Mass382.10
IUPAC Name(9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene
SMILESFc1c(F)c(F)c(-n2c[n+]3c(n2)CO[C@H]2CC4=CC=CC[C@H]4C23)c(F)c1F
InChIInChI=1S/C18H13F5N3O/c19-12-13(20)15(22)18(16(23)14(12)21)26-7-25-11(24-26)6-27-10-5-8-3-1-2-4-9(8)17(10)25/h1-3,7,9-10,17H,4-6H2/q+1/t9-,10+,17?/m1/s1
InChIKeyJWHWGGPVTGMXJJ-ALJWHKCZSA-N
XLogP3.20
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene?
The IUPAC name of (9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene (CID 88562065) is (9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene.
What is the SMILES notation for (9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene?
The canonical SMILES for (9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene is Fc1c(F)c(F)c(-n2c[n+]3c(n2)CO[C@H]2CC4=CC=CC[C@H]4C23)c(F)c1F.
What is the InChIKey of (9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene?
The InChIKey is JWHWGGPVTGMXJJ-ALJWHKCZSA-N. The full InChI is InChI=1S/C18H13F5N3O/c19-12-13(20)15(22)18(16(23)14(12)21)26-7-25-11(24-26)6-27-10-5-8-3-1-2-4-9(8)17(10)25/h1-3,7,9-10,17H,4-6H2/q+1/t9-,10+,17?/m1/s1.
What are the key properties of (9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene?
(9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene has a molecular weight of 382.31 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene is sourced from PubChem (CID 88562065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).