ethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate

C33H29BF2N2O4 — CID 123473897

IUPACethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate
SMILESCCOC(=O)C1C2CCC#Cc3cc4oc(=O)c(C=CC5=[N+]6C(=Cc7c(C)cc(C)n7[B-]6(F)F)C(C)=C5)cc4cc3C21
InChIInChI=1S/C33H29BF2N2O4/c1-5-41-33(40)31-25-9-7-6-8-21-16-29-23(15-26(21)30(25)31)14-22(32(39)42-29)10-11-24-13-19(3)28-17-27-18(2)12-20(4)37(27)34(35,36)38(24)28/h10-17,25,30-31H,5,7,9H2,1-4H3
InChIKeyDNPHVQOJHPGQSB-UHFFFAOYSA-N
MW566.41 g/mol
LogP5.95
Rot. Bonds4

About ethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate

ethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate (PubChem CID 123473897) has the molecular formula C33H29BF2N2O4 and a molecular weight of 566.41 g/mol. Its IUPAC name is ethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate
PubChem CID123473897
Molecular FormulaC33H29BF2N2O4
Molecular Weight566.41 g/mol
Exact Mass566.22
IUPAC Nameethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate
SMILESCCOC(=O)C1C2CCC#Cc3cc4oc(=O)c(C=CC5=[N+]6C(=Cc7c(C)cc(C)n7[B-]6(F)F)C(C)=C5)cc4cc3C21
InChIInChI=1S/C33H29BF2N2O4/c1-5-41-33(40)31-25-9-7-6-8-21-16-29-23(15-26(21)30(25)31)14-22(32(39)42-29)10-11-24-13-19(3)28-17-27-18(2)12-20(4)37(27)34(35,36)38(24)28/h10-17,25,30-31H,5,7,9H2,1-4H3
InChIKeyDNPHVQOJHPGQSB-UHFFFAOYSA-N
XLogP5.95
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.41
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate 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 ethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate?
The IUPAC name of ethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate (CID 123473897) is ethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate.
What is the SMILES notation for ethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate?
The canonical SMILES for ethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate is CCOC(=O)C1C2CCC#Cc3cc4oc(=O)c(C=CC5=[N+]6C(=Cc7c(C)cc(C)n7[B-]6(F)F)C(C)=C5)cc4cc3C21.
What is the InChIKey of ethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate?
The InChIKey is DNPHVQOJHPGQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BF2N2O4/c1-5-41-33(40)31-25-9-7-6-8-21-16-29-23(15-26(21)30(25)31)14-22(32(39)42-29)10-11-24-13-19(3)28-17-27-18(2)12-20(4)37(27)34(35,36)38(24)28/h10-17,25,30-31H,5,7,9H2,1-4H3.
What are the key properties of ethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate?
ethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate has a molecular weight of 566.41 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate is sourced from PubChem (CID 123473897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).