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

C19H18BF4N3O2 — CID 155882781

IUPAC(1S,9R)-4-(4-methoxyphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
SMILESCOc1ccc(-n2c[n+]3c(n2)CO[C@@H]2Cc4ccccc4[C@@H]23)cc1.F[B-](F)(F)F
InChIInChI=1S/C19H18N3O2.BF4/c1-23-15-8-6-14(7-9-15)22-12-21-18(20-22)11-24-17-10-13-4-2-3-5-16(13)19(17)21;2-1(3,4)5/h2-9,12,17,19H,10-11H2,1H3;/q+1;-1/t17-,19+;/m1./s1
InChIKeyUJCMRXOAABLWLK-ZFNKBKEPSA-N
MW407.18 g/mol
LogP3.51
Rot. Bonds2

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

(1S,9R)-4-(4-methoxyphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate (PubChem CID 155882781) has the molecular formula C19H18BF4N3O2 and a molecular weight of 407.18 g/mol. Its IUPAC name is (1S,9R)-4-(4-methoxyphenyl)-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(1S,9R)-4-(4-methoxyphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
PubChem CID155882781
Molecular FormulaC19H18BF4N3O2
Molecular Weight407.18 g/mol
Exact Mass407.14
IUPAC Name(1S,9R)-4-(4-methoxyphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
SMILESCOc1ccc(-n2c[n+]3c(n2)CO[C@@H]2Cc4ccccc4[C@@H]23)cc1.F[B-](F)(F)F
InChIInChI=1S/C19H18N3O2.BF4/c1-23-15-8-6-14(7-9-15)22-12-21-18(20-22)11-24-17-10-13-4-2-3-5-16(13)19(17)21;2-1(3,4)5/h2-9,12,17,19H,10-11H2,1H3;/q+1;-1/t17-,19+;/m1./s1
InChIKeyUJCMRXOAABLWLK-ZFNKBKEPSA-N
XLogP3.51
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.18
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-4-(4-methoxyphenyl)-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 (1S,9R)-4-(4-methoxyphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate (CID 155882781) is (1S,9R)-4-(4-methoxyphenyl)-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 (1S,9R)-4-(4-methoxyphenyl)-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 (1S,9R)-4-(4-methoxyphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate is COc1ccc(-n2c[n+]3c(n2)CO[C@@H]2Cc4ccccc4[C@@H]23)cc1.F[B-](F)(F)F.
What is the InChIKey of (1S,9R)-4-(4-methoxyphenyl)-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 UJCMRXOAABLWLK-ZFNKBKEPSA-N. The full InChI is InChI=1S/C19H18N3O2.BF4/c1-23-15-8-6-14(7-9-15)22-12-21-18(20-22)11-24-17-10-13-4-2-3-5-16(13)19(17)21;2-1(3,4)5/h2-9,12,17,19H,10-11H2,1H3;/q+1;-1/t17-,19+;/m1./s1.
What are the key properties of (1S,9R)-4-(4-methoxyphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate?
(1S,9R)-4-(4-methoxyphenyl)-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 407.18 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-4-(4-methoxyphenyl)-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 155882781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).