12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C50H44BF2IN10O2 — CID 162189254

IUPAC12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N)cc2)OC1(C)C.Cn1c2cnc(-c3cccnc3)cc2c2c(-c3ccc(N)cc3)c(F)cnc21.Cn1c2cnc(-c3cccnc3)cc2c2c(I)c(F)cnc21
InChIInChI=1S/C22H16FN5.C16H10FIN4.C12H18BNO2/c1-28-19-12-26-18(14-3-2-8-25-10-14)9-16(19)21-20(17(23)11-27-22(21)28)13-4-6-15(24)7-5-13;1-22-13-8-20-12(9-3-2-4-19-6-9)5-10(13)14-15(18)11(17)7-21-16(14)22;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h2-12H,24H2,1H3;2-8H,1H3;5-8H,14H2,1-4H3
InChIKeyZQBQNIQCTDLCQE-UHFFFAOYSA-N
MW992.68 g/mol
LogP10.07
Rot. Bonds4

About 12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 162189254) has the molecular formula C50H44BF2IN10O2 and a molecular weight of 992.68 g/mol. Its IUPAC name is 12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID162189254
Molecular FormulaC50H44BF2IN10O2
Molecular Weight992.68 g/mol
Exact Mass992.28
IUPAC Name12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N)cc2)OC1(C)C.Cn1c2cnc(-c3cccnc3)cc2c2c(-c3ccc(N)cc3)c(F)cnc21.Cn1c2cnc(-c3cccnc3)cc2c2c(I)c(F)cnc21
InChIInChI=1S/C22H16FN5.C16H10FIN4.C12H18BNO2/c1-28-19-12-26-18(14-3-2-8-25-10-14)9-16(19)21-20(17(23)11-27-22(21)28)13-4-6-15(24)7-5-13;1-22-13-8-20-12(9-3-2-4-19-6-9)5-10(13)14-15(18)11(17)7-21-16(14)22;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h2-12H,24H2,1H3;2-8H,1H3;5-8H,14H2,1-4H3
InChIKeyZQBQNIQCTDLCQE-UHFFFAOYSA-N
XLogP10.07
TPSA157.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.68
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

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Related Compounds

8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299684
US11420970, Example 190
CID 156073177
US11420970, Example 248
CID 156073196
US11420970, Example 245
CID 156073200
US11420970, Example 247
CID 156073203
US11420970, Example 251
CID 156073204
US11420970, Example 65
CID 156073234
US11420970, Example 55
CID 156073240
US11420970, Example 258
CID 156073426
US11420970, Example 183
CID 156073433
US11420970, Example 212
CID 156073463
US11420970, Example 271
CID 156073398

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 162189254) is 12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Cn1c2cnc(-c3cccnc3)cc2c2c(-c3ccc(N)cc3)c(F)cnc21.Cn1c2cnc(-c3cccnc3)cc2c2c(I)c(F)cnc21.
What is the InChIKey of 12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is ZQBQNIQCTDLCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5.C16H10FIN4.C12H18BNO2/c1-28-19-12-26-18(14-3-2-8-25-10-14)9-16(19)21-20(17(23)11-27-22(21)28)13-4-6-15(24)7-5-13;1-22-13-8-20-12(9-3-2-4-19-6-9)5-10(13)14-15(18)11(17)7-21-16(14)22;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h2-12H,24H2,1H3;2-8H,1H3;5-8H,14H2,1-4H3.
What are the key properties of 12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 992.68 g/mol, XLogP of 10.07, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 162189254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).