[3-[2-[(Z)-2-aminoethenyl]-3-fluoropyrrolo[3,2-c]pyridin-1-yl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methanone

C52H31FN12O — CID 146649249

About [3-[2-[(Z)-2-aminoethenyl]-3-fluoropyrrolo[3,2-c]pyridin-1-yl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methanone

[3-[2-[(Z)-2-aminoethenyl]-3-fluoropyrrolo[3,2-c]pyridin-1-yl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methanone (PubChem CID 146649249) has the molecular formula C52H31FN12O and a molecular weight of 858.90 g/mol. Its IUPAC name is [3-[2-[(Z)-2-aminoethenyl]-3-fluoropyrrolo[3,2-c]pyridin-1-yl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [3-[2-[(Z)-2-aminoethenyl]-3-fluoropyrrolo[3,2-c]pyridin-1-yl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methanone
• PubChem CID: 146649249
• Molecular Formula: C52H31FN12O
• Molecular Weight: 858.90 g/mol
• Exact Mass: 858.27
• IUPAC Name: [3-[2-[(Z)-2-aminoethenyl]-3-fluoropyrrolo[3,2-c]pyridin-1-yl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methanone
• SMILES: N/C=C\c1c(F)c2cnccc2n1-c1cc(C(=O)c2cc(-n3c4ccncc4c4cnccc43)cc(-n3c4ccncc4c4cnccc43)c2)cc(-n2c3ccncc3c3cnccc32)c1
• InChI: InChI=1S/C52H31FN12O/c53-51-42-29-61-16-8-49(42)65(50(51)1-9-54)35-20-31(19-34(22-35)64-47-6-14-59-27-40(47)41-28-60-15-7-48(41)64)52(66)30-17-32(62-43-2-10-55-23-36(43)37-24-56-11-3-44(37)62)21-33(18-30)63-45-4-12-57-25-38(45)39-26-58-13-5-46(39)63/h1-29H,54H2/b9-1-
• InChIKey: SUQWMMWGDWNRBK-OQYWKCLKSA-N
• XLogP: 9.99
• TPSA: 153.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.90
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(Z)-2-aminoethenyl]-3-fluoropyrrolo[3,2-c]pyridin-1-yl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methanone?

The IUPAC name of [3-[2-[(Z)-2-aminoethenyl]-3-fluoropyrrolo[3,2-c]pyridin-1-yl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methanone (CID 146649249) is [3-[2-[(Z)-2-aminoethenyl]-3-fluoropyrrolo[3,2-c]pyridin-1-yl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methanone.

What is the SMILES notation for [3-[2-[(Z)-2-aminoethenyl]-3-fluoropyrrolo[3,2-c]pyridin-1-yl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methanone?

The canonical SMILES for [3-[2-[(Z)-2-aminoethenyl]-3-fluoropyrrolo[3,2-c]pyridin-1-yl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methanone is N/C=C\c1c(F)c2cnccc2n1-c1cc(C(=O)c2cc(-n3c4ccncc4c4cnccc43)cc(-n3c4ccncc4c4cnccc43)c2)cc(-n2c3ccncc3c3cnccc32)c1.

What is the InChIKey of [3-[2-[(Z)-2-aminoethenyl]-3-fluoropyrrolo[3,2-c]pyridin-1-yl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methanone?

The InChIKey is SUQWMMWGDWNRBK-OQYWKCLKSA-N. The full InChI is InChI=1S/C52H31FN12O/c53-51-42-29-61-16-8-49(42)65(50(51)1-9-54)35-20-31(19-34(22-35)64-47-6-14-59-27-40(47)41-28-60-15-7-48(41)64)52(66)30-17-32(62-43-2-10-55-23-36(43)37-24-56-11-3-44(37)62)21-33(18-30)63-45-4-12-57-25-38(45)39-26-58-13-5-46(39)63/h1-29H,54H2/b9-1-.

What are the key properties of [3-[2-[(Z)-2-aminoethenyl]-3-fluoropyrrolo[3,2-c]pyridin-1-yl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methanone?

[3-[2-[(Z)-2-aminoethenyl]-3-fluoropyrrolo[3,2-c]pyridin-1-yl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methanone has a molecular weight of 858.90 g/mol, XLogP of 9.99, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(Z)-2-aminoethenyl]-3-fluoropyrrolo[3,2-c]pyridin-1-yl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-[3,5-bis(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]methanone is sourced from PubChem (CID 146649249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).