[(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone

C21H15BFNO2 — CID 154710370

IUPAC[(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[B@@-]2(F)Oc3cccc4ccc5ccc[n+]2c5c34)cc1
InChIInChI=1S/C21H15BFNO2/c1-14-7-9-17(10-8-14)21(25)22(23)24-13-3-5-16-12-11-15-4-2-6-18(26-22)19(15)20(16)24/h2-13H,1H3/t22-/m0/s1
InChIKeyLVRMGPQXTMWHHW-QFIPXVFZSA-N
MW343.17 g/mol
LogP4.16
Rot. Bonds2

About [(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone

[(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone (PubChem CID 154710370) has the molecular formula C21H15BFNO2 and a molecular weight of 343.17 g/mol. Its IUPAC name is [(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone
PubChem CID154710370
Molecular FormulaC21H15BFNO2
Molecular Weight343.17 g/mol
Exact Mass343.12
IUPAC Name[(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[B@@-]2(F)Oc3cccc4ccc5ccc[n+]2c5c34)cc1
InChIInChI=1S/C21H15BFNO2/c1-14-7-9-17(10-8-14)21(25)22(23)24-13-3-5-16-12-11-15-4-2-6-18(26-22)19(15)20(16)24/h2-13H,1H3/t22-/m0/s1
InChIKeyLVRMGPQXTMWHHW-QFIPXVFZSA-N
XLogP4.16
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone (CID 154710370) is [(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)[B@@-]2(F)Oc3cccc4ccc5ccc[n+]2c5c34)cc1.
What is the InChIKey of [(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone?
The InChIKey is LVRMGPQXTMWHHW-QFIPXVFZSA-N. The full InChI is InChI=1S/C21H15BFNO2/c1-14-7-9-17(10-8-14)21(25)22(23)24-13-3-5-16-12-11-15-4-2-6-18(26-22)19(15)20(16)24/h2-13H,1H3/t22-/m0/s1.
What are the key properties of [(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone?
[(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone has a molecular weight of 343.17 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 154710370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).