ethane;1-[6-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-7-methoxy-1,5-dihydrocyclohepta[b]pyrrol-3-yl]propane-1,2-dione

C31H42FN3O4 — CID 143231492

About ethane;1-[6-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-7-methoxy-1,5-dihydrocyclohepta[b]pyrrol-3-yl]propane-1,2-dione

ethane;1-[6-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-7-methoxy-1,5-dihydrocyclohepta[b]pyrrol-3-yl]propane-1,2-dione (PubChem CID 143231492) has the molecular formula C31H42FN3O4 and a molecular weight of 539.69 g/mol. Its IUPAC name is ethane;1-[6-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-7-methoxy-1,5-dihydrocyclohepta[b]pyrrol-3-yl]propane-1,2-dione.

Molecular Properties

• Compound Name: ethane;1-[6-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-7-methoxy-1,5-dihydrocyclohepta[b]pyrrol-3-yl]propane-1,2-dione
• PubChem CID: 143231492
• Molecular Formula: C31H42FN3O4
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.32
• IUPAC Name: ethane;1-[6-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-7-methoxy-1,5-dihydrocyclohepta[b]pyrrol-3-yl]propane-1,2-dione
• SMILES: CC.CC.COC1=C(C(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)CC=c2c(C(=O)C(C)=O)c[nH]c2=C1
• InChI: InChI=1S/C27H30FN3O4.2C2H6/c1-16-14-31(17(2)13-30(16)15-19-5-7-20(28)8-6-19)27(34)22-10-9-21-23(26(33)18(3)32)12-29-24(21)11-25(22)35-4;2*1-2/h5-9,11-12,16-17,29H,10,13-15H2,1-4H3;2*1-2H3
• InChIKey: MIXQOKWTEAVJDR-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[6-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-7-methoxy-1,5-dihydrocyclohepta[b]pyrrol-3-yl]propane-1,2-dione?

The IUPAC name of ethane;1-[6-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-7-methoxy-1,5-dihydrocyclohepta[b]pyrrol-3-yl]propane-1,2-dione (CID 143231492) is ethane;1-[6-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-7-methoxy-1,5-dihydrocyclohepta[b]pyrrol-3-yl]propane-1,2-dione.

What is the SMILES notation for ethane;1-[6-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-7-methoxy-1,5-dihydrocyclohepta[b]pyrrol-3-yl]propane-1,2-dione?

The canonical SMILES for ethane;1-[6-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-7-methoxy-1,5-dihydrocyclohepta[b]pyrrol-3-yl]propane-1,2-dione is CC.CC.COC1=C(C(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)CC=c2c(C(=O)C(C)=O)c[nH]c2=C1.

What is the InChIKey of ethane;1-[6-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-7-methoxy-1,5-dihydrocyclohepta[b]pyrrol-3-yl]propane-1,2-dione?

The InChIKey is MIXQOKWTEAVJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4.2C2H6/c1-16-14-31(17(2)13-30(16)15-19-5-7-20(28)8-6-19)27(34)22-10-9-21-23(26(33)18(3)32)12-29-24(21)11-25(22)35-4;2*1-2/h5-9,11-12,16-17,29H,10,13-15H2,1-4H3;2*1-2H3.

What are the key properties of ethane;1-[6-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-7-methoxy-1,5-dihydrocyclohepta[b]pyrrol-3-yl]propane-1,2-dione?

ethane;1-[6-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-7-methoxy-1,5-dihydrocyclohepta[b]pyrrol-3-yl]propane-1,2-dione has a molecular weight of 539.69 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[6-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-7-methoxy-1,5-dihydrocyclohepta[b]pyrrol-3-yl]propane-1,2-dione is sourced from PubChem (CID 143231492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).