(2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene

C20H13BClFN2O — CID 139140160

IUPAC(2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
SMILESFc1ncccc1[B@@-]1(c2ccccc2)Oc2ccc(Cl)c3ccc[n+]1c23
InChIInChI=1S/C20H13BClFN2O/c22-17-10-11-18-19-15(17)8-5-13-25(19)21(26-18,14-6-2-1-3-7-14)16-9-4-12-24-20(16)23/h1-13H/t21-/m1/s1
InChIKeyNFJDUDNFAPNIJM-OAQYLSRUSA-N
MW362.60 g/mol
LogP2.81
Rot. Bonds2

About (2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene

(2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene (PubChem CID 139140160) has the molecular formula C20H13BClFN2O and a molecular weight of 362.60 g/mol. Its IUPAC name is (2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene.

Molecular Properties

Compound Name(2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
PubChem CID139140160
Molecular FormulaC20H13BClFN2O
Molecular Weight362.60 g/mol
Exact Mass362.08
IUPAC Name(2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
SMILESFc1ncccc1[B@@-]1(c2ccccc2)Oc2ccc(Cl)c3ccc[n+]1c23
InChIInChI=1S/C20H13BClFN2O/c22-17-10-11-18-19-15(17)8-5-13-25(19)21(26-18,14-6-2-1-3-7-14)16-9-4-12-24-20(16)23/h1-13H/t21-/m1/s1
InChIKeyNFJDUDNFAPNIJM-OAQYLSRUSA-N
XLogP2.81
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.60
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-8-hydroxyquinoline
CID 2817
Cunilate
CID 56840841
Bis(4-chlorophenyl)-quinolin-8-yloxyborane
CID 10177657
Bis(4-chlorophenyl)-(5-chloroquinolin-8-yl)oxyborane
CID 10273116
Bis(3-chlorophenyl)-quinolin-8-yloxyborane
CID 10293017
CID 23083829
CID 23083829
2,3-dihydro-1H-4-oxa-2,5-diazaphenanthrenes, 3.2
CID 53348046
5-Chloro-7-[(4-fluorophenyl)(piperidin-1-yl)methyl]quinolin-8-ol
CID 4639000
1,1-Bis-[(5-chloro-8-quinolyl)oxy]methane
CID 25267859
Bis(4-fluorophenyl)-quinolin-8-yloxyborane
CID 9862982
Quinolin-8-yl (2-chlorophenyl)(ethenyl)borinate
CID 11493066
Borinic acid, ethenyl(3-fluorophenyl)-, 8-quinolinyl ester
CID 11543665

Frequently Asked Questions

What is the IUPAC name of (2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
The IUPAC name of (2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene (CID 139140160) is (2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene.
What is the SMILES notation for (2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
The canonical SMILES for (2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene is Fc1ncccc1[B@@-]1(c2ccccc2)Oc2ccc(Cl)c3ccc[n+]1c23.
What is the InChIKey of (2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
The InChIKey is NFJDUDNFAPNIJM-OAQYLSRUSA-N. The full InChI is InChI=1S/C20H13BClFN2O/c22-17-10-11-18-19-15(17)8-5-13-25(19)21(26-18,14-6-2-1-3-7-14)16-9-4-12-24-20(16)23/h1-13H/t21-/m1/s1.
What are the key properties of (2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
(2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene has a molecular weight of 362.60 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-chloro-2-(2-fluoro-3-pyridinyl)-2-phenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene is sourced from PubChem (CID 139140160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).