(1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate

C18H16BF4N3O — CID 11153108

IUPAC(1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-n2c[n+]3c(n2)CO[C@H]2Cc4ccccc4[C@H]23)cc1
InChIInChI=1S/C18H16N3O.BF4/c1-2-7-14(8-3-1)21-12-20-17(19-21)11-22-16-10-13-6-4-5-9-15(13)18(16)20;2-1(3,4)5/h1-9,12,16,18H,10-11H2;/q+1;-1/t16-,18+;/m0./s1
InChIKeyWHAPHEJUSIRKAF-KUGOCAJQSA-N
MW377.15 g/mol
LogP3.50
Rot. Bonds1

About (1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate

(1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate (PubChem CID 11153108) has the molecular formula C18H16BF4N3O and a molecular weight of 377.15 g/mol. Its IUPAC name is (1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate.

Molecular Properties

Compound Name(1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
PubChem CID11153108
Molecular FormulaC18H16BF4N3O
Molecular Weight377.15 g/mol
Exact Mass377.13
IUPAC Name(1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-n2c[n+]3c(n2)CO[C@H]2Cc4ccccc4[C@H]23)cc1
InChIInChI=1S/C18H16N3O.BF4/c1-2-7-14(8-3-1)21-12-20-17(19-21)11-22-16-10-13-6-4-5-9-15(13)18(16)20;2-1(3,4)5/h1-9,12,16,18H,10-11H2;/q+1;-1/t16-,18+;/m0./s1
InChIKeyWHAPHEJUSIRKAF-KUGOCAJQSA-N
XLogP3.50
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.15
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate?
The IUPAC name of (1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate (CID 11153108) is (1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate.
What is the SMILES notation for (1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate?
The canonical SMILES for (1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate is F[B-](F)(F)F.c1ccc(-n2c[n+]3c(n2)CO[C@H]2Cc4ccccc4[C@H]23)cc1.
What is the InChIKey of (1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate?
The InChIKey is WHAPHEJUSIRKAF-KUGOCAJQSA-N. The full InChI is InChI=1S/C18H16N3O.BF4/c1-2-7-14(8-3-1)21-12-20-17(19-21)11-22-16-10-13-6-4-5-9-15(13)18(16)20;2-1(3,4)5/h1-9,12,16,18H,10-11H2;/q+1;-1/t16-,18+;/m0./s1.
What are the key properties of (1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate?
(1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate has a molecular weight of 377.15 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate is sourced from PubChem (CID 11153108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).