(9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene

C18H15BF2NO3- — CID 139199023

IUPAC(9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene
SMILESCOc1ccc2c(c1)[C@H](c1ccccc1)C1=C(C)O[B-](F)(F)OC1=N2
InChIInChI=1S/C18H15BF2NO3/c1-11-16-17(12-6-4-3-5-7-12)14-10-13(23-2)8-9-15(14)22-18(16)25-19(20,21)24-11/h3-10,17H,1-2H3/q-1/t17-/m0/s1
InChIKeyIVFPKBKQBBAIMD-KRWDZBQOSA-N
MW342.13 g/mol
LogP4.57
Rot. Bonds2

About (9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene

(9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene (PubChem CID 139199023) has the molecular formula C18H15BF2NO3- and a molecular weight of 342.13 g/mol. Its IUPAC name is (9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene.

Molecular Properties

Compound Name(9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene
PubChem CID139199023
Molecular FormulaC18H15BF2NO3-
Molecular Weight342.13 g/mol
Exact Mass342.11
IUPAC Name(9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene
SMILESCOc1ccc2c(c1)[C@H](c1ccccc1)C1=C(C)O[B-](F)(F)OC1=N2
InChIInChI=1S/C18H15BF2NO3/c1-11-16-17(12-6-4-3-5-7-12)14-10-13(23-2)8-9-15(14)22-18(16)25-19(20,21)24-11/h3-10,17H,1-2H3/q-1/t17-/m0/s1
InChIKeyIVFPKBKQBBAIMD-KRWDZBQOSA-N
XLogP4.57
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.13
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene?
The IUPAC name of (9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene (CID 139199023) is (9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene.
What is the SMILES notation for (9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene?
The canonical SMILES for (9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene is COc1ccc2c(c1)[C@H](c1ccccc1)C1=C(C)O[B-](F)(F)OC1=N2.
What is the InChIKey of (9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene?
The InChIKey is IVFPKBKQBBAIMD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15BF2NO3/c1-11-16-17(12-6-4-3-5-7-12)14-10-13(23-2)8-9-15(14)22-18(16)25-19(20,21)24-11/h3-10,17H,1-2H3/q-1/t17-/m0/s1.
What are the key properties of (9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene?
(9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene has a molecular weight of 342.13 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5,5-difluoro-12-methoxy-7-methyl-9-phenyl-4,6-dioxa-2-aza-5-boranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,7,11,13-pentaene is sourced from PubChem (CID 139199023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).