ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine

C29H35FN4O3 — CID 145101564

About ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine

ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine (PubChem CID 145101564) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine.

Molecular Properties

• Compound Name: ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine
• PubChem CID: 145101564
• Molecular Formula: C29H35FN4O3
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.27
• IUPAC Name: ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine
• SMILES: CC.CN.O=C(CCN1CCN(c2nccc3ccc(F)cc23)CC1)Cc1cc(=O)oc2ccccc12
• InChI: InChI=1S/C26H24FN3O3.C2H6.CH5N/c27-20-6-5-18-7-9-28-26(23(18)17-20)30-13-11-29(12-14-30)10-8-21(31)15-19-16-25(32)33-24-4-2-1-3-22(19)24;2*1-2/h1-7,9,16-17H,8,10-15H2;1-2H3;2H2,1H3
• InChIKey: GYUVMBHDALYIMZ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 92.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine?

The IUPAC name of ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine (CID 145101564) is ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine.

What is the SMILES notation for ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine?

The canonical SMILES for ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine is CC.CN.O=C(CCN1CCN(c2nccc3ccc(F)cc23)CC1)Cc1cc(=O)oc2ccccc12.

What is the InChIKey of ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine?

The InChIKey is GYUVMBHDALYIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3.C2H6.CH5N/c27-20-6-5-18-7-9-28-26(23(18)17-20)30-13-11-29(12-14-30)10-8-21(31)15-19-16-25(32)33-24-4-2-1-3-22(19)24;2*1-2/h1-7,9,16-17H,8,10-15H2;1-2H3;2H2,1H3.

What are the key properties of ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine?

ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine has a molecular weight of 506.62 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine is sourced from PubChem (CID 145101564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).