(3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione

C33H37FN4O3 — CID 174367657

About (3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione

(3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione (PubChem CID 174367657) has the molecular formula C33H37FN4O3 and a molecular weight of 556.68 g/mol. Its IUPAC name is (3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione
• PubChem CID: 174367657
• Molecular Formula: C33H37FN4O3
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.28
• IUPAC Name: (3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione
• SMILES: CC(C)(C)N1CCN(Cc2ccc(Cc3ccc4c5c(cc(F)cc35)C(=O)N4[C@]3(C)CCC(=O)NC3=O)cc2)CC1
• InChI: InChI=1S/C33H37FN4O3/c1-32(2,3)37-15-13-36(14-16-37)20-22-7-5-21(6-8-22)17-23-9-10-27-29-25(23)18-24(34)19-26(29)30(40)38(27)33(4)12-11-28(39)35-31(33)41/h5-10,18-19H,11-17,20H2,1-4H3,(H,35,39,41)/t33-/m1/s1
• InChIKey: JEPNZTTUNFHONS-MGBGTMOVSA-N
• XLogP: 4.64
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione?

The IUPAC name of (3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione (CID 174367657) is (3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione?

The canonical SMILES for (3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione is CC(C)(C)N1CCN(Cc2ccc(Cc3ccc4c5c(cc(F)cc35)C(=O)N4[C@]3(C)CCC(=O)NC3=O)cc2)CC1.

What is the InChIKey of (3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione?

The InChIKey is JEPNZTTUNFHONS-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H37FN4O3/c1-32(2,3)37-15-13-36(14-16-37)20-22-7-5-21(6-8-22)17-23-9-10-27-29-25(23)18-24(34)19-26(29)30(40)38(27)33(4)12-11-28(39)35-31(33)41/h5-10,18-19H,11-17,20H2,1-4H3,(H,35,39,41)/t33-/m1/s1.

What are the key properties of (3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione?

(3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione has a molecular weight of 556.68 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione is sourced from PubChem (CID 174367657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).