(1R,9S)-4-(2,6-difluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

C18H14F2N3O+ — CID 46189327

IUPAC(1R,9S)-4-(2,6-difluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
SMILESFc1cccc(F)c1-n1c[n+]2c(n1)CO[C@H]1Cc3ccccc3[C@H]12
InChIInChI=1S/C18H14F2N3O/c19-13-6-3-7-14(20)18(13)23-10-22-16(21-23)9-24-15-8-11-4-1-2-5-12(11)17(15)22/h1-7,10,15,17H,8-9H2/q+1/t15-,17+/m0/s1
InChIKeyLVEDJGFBESWROS-DOTOQJQBSA-N
MW326.33 g/mol
LogP2.48
Rot. Bonds1

About (1R,9S)-4-(2,6-difluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

(1R,9S)-4-(2,6-difluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (PubChem CID 46189327) has the molecular formula C18H14F2N3O+ and a molecular weight of 326.33 g/mol. Its IUPAC name is (1R,9S)-4-(2,6-difluorophenyl)-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(1R,9S)-4-(2,6-difluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
PubChem CID46189327
Molecular FormulaC18H14F2N3O+
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name(1R,9S)-4-(2,6-difluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
SMILESFc1cccc(F)c1-n1c[n+]2c(n1)CO[C@H]1Cc3ccccc3[C@H]12
InChIInChI=1S/C18H14F2N3O/c19-13-6-3-7-14(20)18(13)23-10-22-16(21-23)9-24-15-8-11-4-1-2-5-12(11)17(15)22/h1-7,10,15,17H,8-9H2/q+1/t15-,17+/m0/s1
InChIKeyLVEDJGFBESWROS-DOTOQJQBSA-N
XLogP2.48
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.48
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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Related Compounds

[5a-S,10b-R]-2-(2,4,6-Trimethyl-phenyl)-2,5a,6,10b-tetrahydro-4H-5-oxa-2,3-diaza-10c-azonia-cyclopenta[c]fluorenechloride
CID 17039486
5a(R),10b(S)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno(2,1-b)(1,2,4)triazolo(4,3-d)(1,4)oxazinium tetrafluoroborate
CID 11547236
(5aS,10bR)-2-(Perfluorophenyl)-4,5a,6,10b-tetrahydro-2H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazin-11-ium tetrafluoroborate
CID 11190533
(1R,9S)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 11190534
(1S,9R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 11547237
(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 17039487
4-(2,3,4,5,6-Pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 25116166
(9S)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 58434638
(1R,9R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 93949367
(1S,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 101740056
(5S)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 127256026
[2-(bromomethyl)phenyl]-[(9S)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]methanolate
CID 134845820

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(2,6-difluorophenyl)-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 (1R,9S)-4-(2,6-difluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (CID 46189327) is (1R,9S)-4-(2,6-difluorophenyl)-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 (1R,9S)-4-(2,6-difluorophenyl)-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 (1R,9S)-4-(2,6-difluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene is Fc1cccc(F)c1-n1c[n+]2c(n1)CO[C@H]1Cc3ccccc3[C@H]12.
What is the InChIKey of (1R,9S)-4-(2,6-difluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The InChIKey is LVEDJGFBESWROS-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H14F2N3O/c19-13-6-3-7-14(20)18(13)23-10-22-16(21-23)9-24-15-8-11-4-1-2-5-12(11)17(15)22/h1-7,10,15,17H,8-9H2/q+1/t15-,17+/m0/s1.
What are the key properties of (1R,9S)-4-(2,6-difluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
(1R,9S)-4-(2,6-difluorophenyl)-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 326.33 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-(2,6-difluorophenyl)-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 46189327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).