6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole

C42H52FN5 — CID 170705505

About 6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole

6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole (PubChem CID 170705505) has the molecular formula C42H52FN5 and a molecular weight of 645.91 g/mol. Its IUPAC name is 6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole.

Molecular Properties

• Compound Name: 6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole
• PubChem CID: 170705505
• Molecular Formula: C42H52FN5
• Molecular Weight: 645.91 g/mol
• Exact Mass: 645.42
• IUPAC Name: 6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole
• SMILES: C=Cc1ccc(N2CCN(CC3CCN(c4ccc(C5=C(CC(C)C)CCCc6c5ccc5n[nH]c(F)c65)cc4)CC3)CC2)cc1CC
• InChI: InChI=1S/C42H52FN5/c1-5-31-10-15-36(27-32(31)6-2)48-24-22-46(23-25-48)28-30-18-20-47(21-19-30)35-13-11-33(12-14-35)40-34(26-29(3)4)8-7-9-37-38(40)16-17-39-41(37)42(43)45-44-39/h5,10-17,27,29-30H,1,6-9,18-26,28H2,2-4H3,(H,44,45)
• InChIKey: GRNYEQNDTHDBAX-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 38.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.91
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole?

The IUPAC name of 6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole (CID 170705505) is 6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole.

What is the SMILES notation for 6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole?

The canonical SMILES for 6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole is C=Cc1ccc(N2CCN(CC3CCN(c4ccc(C5=C(CC(C)C)CCCc6c5ccc5n[nH]c(F)c65)cc4)CC3)CC2)cc1CC.

What is the InChIKey of 6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole?

The InChIKey is GRNYEQNDTHDBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52FN5/c1-5-31-10-15-36(27-32(31)6-2)48-24-22-46(23-25-48)28-30-18-20-47(21-19-30)35-13-11-33(12-14-35)40-34(26-29(3)4)8-7-9-37-38(40)16-17-39-41(37)42(43)45-44-39/h5,10-17,27,29-30H,1,6-9,18-26,28H2,2-4H3,(H,44,45).

What are the key properties of 6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole?

6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole has a molecular weight of 645.91 g/mol, XLogP of 9.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[[4-(4-ethenyl-3-ethylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1-fluoro-7-(2-methylpropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazole is sourced from PubChem (CID 170705505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).