(1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene

C21H14BFN2O — CID 166642901

IUPAC(1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene
SMILESF[B@@-]12Oc3ccccc3-c3ccc(n31)C(c1ccccc1)=C1C=CC=[N+]12
InChIInChI=1S/C21H14BFN2O/c23-22-24-14-6-10-18(24)21(15-7-2-1-3-8-15)19-13-12-17(25(19)22)16-9-4-5-11-20(16)26-22/h1-14H/t22-/m0/s1
InChIKeyOOIHOKSBURXDPH-QFIPXVFZSA-N
MW340.17 g/mol
LogP4.23
Rot. Bonds1

About (1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene

(1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene (PubChem CID 166642901) has the molecular formula C21H14BFN2O and a molecular weight of 340.17 g/mol. Its IUPAC name is (1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene.

Molecular Properties

Compound Name(1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene
PubChem CID166642901
Molecular FormulaC21H14BFN2O
Molecular Weight340.17 g/mol
Exact Mass340.12
IUPAC Name(1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene
SMILESF[B@@-]12Oc3ccccc3-c3ccc(n31)C(c1ccccc1)=C1C=CC=[N+]12
InChIInChI=1S/C21H14BFN2O/c23-22-24-14-6-10-18(24)21(15-7-2-1-3-8-15)19-13-12-17(25(19)22)16-9-4-5-11-20(16)26-22/h1-14H/t22-/m0/s1
InChIKeyOOIHOKSBURXDPH-QFIPXVFZSA-N
XLogP4.23
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Quinolin-2-yl-phenolic borodifluoridate
CID 139081110
10-{4-[(2-Hydroxybenzylidene)amino]phenyl}-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
CID 139085811
10b-(4-fluorophenyl)-7-phenyl-10bH-11-oxa-4b1l4,10a-diaza-10bl4-boracyclopenta[e]aceanthrylene
CID 166642898
(1R)-15-fluoro-1,7-diphenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12(17),13,15-octaene
CID 166642905
7-(4-fluorophenyl)-10b-phenyl-10bH-11-oxa-4b1l4,10a-diaza-10bl4-boracyclopenta[e]aceanthrylene
CID 166642910
10b-phenyl-7-(3-(trifluoromethyl)phenyl)-10bH-11-oxa-4b1l4,10a-diaza-10bl4-boracyclopenta[e]aceanthrylene
CID 166642911
17-Phenyl-2,32-dioxa-34-aza-33-azonia-1-boranuidanonacyclo[16.14.1.11,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-3,5,7,9,11,13,15,17,19,21,23,25(33),26,28,30-pentadecaene
CID 173853132
1-(8-Fluoro-6-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone
CID 140767779
7,8,9,10-Tetrafluoro-5-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[1,2-c][1,3,2]benzoxazaborinine
CID 173891856
2-Fluoro-4,6,10,12-tetramethyl-2-[4-(2-methylpropyl)phenoxy]-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 176877559
1,13-Diphenyl-2,24-dioxa-26-aza-25-azonia-1-silanuidaheptacyclo[12.10.1.11,9.03,8.017,25.018,23.012,26]hexacosa-3,5,7,9,11,13,15,17(25),18,20,22-undecaene
CID 139116176
Bis(oxygen(2-));2-phenyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium
CID 139164403

Frequently Asked Questions

What is the IUPAC name of (1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene?
The IUPAC name of (1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene (CID 166642901) is (1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene.
What is the SMILES notation for (1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene?
The canonical SMILES for (1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene is F[B@@-]12Oc3ccccc3-c3ccc(n31)C(c1ccccc1)=C1C=CC=[N+]12.
What is the InChIKey of (1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene?
The InChIKey is OOIHOKSBURXDPH-QFIPXVFZSA-N. The full InChI is InChI=1S/C21H14BFN2O/c23-22-24-14-6-10-18(24)21(15-7-2-1-3-8-15)19-13-12-17(25(19)22)16-9-4-5-11-20(16)26-22/h1-14H/t22-/m0/s1.
What are the key properties of (1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene?
(1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene has a molecular weight of 340.17 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-fluoro-7-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene is sourced from PubChem (CID 166642901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).