10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane]

C30H25ClFN7O — CID 172588051

About 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane]

10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane] (PubChem CID 172588051) has the molecular formula C30H25ClFN7O and a molecular weight of 554.03 g/mol. Its IUPAC name is 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane].

Molecular Properties

• Compound Name: 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane]
• PubChem CID: 172588051
• Molecular Formula: C30H25ClFN7O
• Molecular Weight: 554.03 g/mol
• Exact Mass: 553.18
• IUPAC Name: 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane]
• SMILES: COc1nc(N2CC3CCC(C2)N3)c2c(n1)C1(CC1)c1c-2ccnc1-c1c2cn[nH]c2cc2ccc(F)c(Cl)c12
• InChI: InChI=1S/C30H25ClFN7O/c1-40-29-36-27-23(28(37-29)39-12-15-3-4-16(13-39)35-15)17-6-9-33-26(24(17)30(27)7-8-30)22-18-11-34-38-20(18)10-14-2-5-19(32)25(31)21(14)22/h2,5-6,9-11,15-16,35H,3-4,7-8,12-13H2,1H3,(H,34,38)
• InChIKey: FRNCHMZVZPZZIF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.03
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane]?

The IUPAC name of 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane] (CID 172588051) is 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane].

What is the SMILES notation for 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane]?

The canonical SMILES for 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane] is COc1nc(N2CC3CCC(C2)N3)c2c(n1)C1(CC1)c1c-2ccnc1-c1c2cn[nH]c2cc2ccc(F)c(Cl)c12.

What is the InChIKey of 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane]?

The InChIKey is FRNCHMZVZPZZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN7O/c1-40-29-36-27-23(28(37-29)39-12-15-3-4-16(13-39)35-15)17-6-9-33-26(24(17)30(27)7-8-30)22-18-11-34-38-20(18)10-14-2-5-19(32)25(31)21(14)22/h2,5-6,9-11,15-16,35H,3-4,7-8,12-13H2,1H3,(H,34,38).

What are the key properties of 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane]?

10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane] has a molecular weight of 554.03 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane] is sourced from PubChem (CID 172588051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).