4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline

C53H50ClF2N5O6 — CID 157395465

About 4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline

4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline (PubChem CID 157395465) has the molecular formula C53H50ClF2N5O6 and a molecular weight of 926.46 g/mol. Its IUPAC name is 4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline.

Molecular Properties

• Compound Name: 4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline
• PubChem CID: 157395465
• Molecular Formula: C53H50ClF2N5O6
• Molecular Weight: 926.46 g/mol
• Exact Mass: 925.34
• IUPAC Name: 4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline
• SMILES: Fc1ccc2ccnc(N3CCCCC3)c2c1.O=C(CCCl)Cc1cc(=O)oc2ccccc12.O=C(CCN1CCN(c2nccc3ccc(F)cc23)CC1)Cc1cc(=O)oc2ccccc12
• InChI: InChI=1S/C26H24FN3O3.C14H15FN2.C13H11ClO3/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;15-12-5-4-11-6-7-16-14(13(11)10-12)17-8-2-1-3-9-17;14-6-5-10(15)7-9-8-13(16)17-12-4-2-1-3-11(9)12/h1-7,9,16-17H,8,10-15H2;4-7,10H,1-3,8-9H2;1-4,8H,5-7H2
• InChIKey: BMNDAXBHRWRDSV-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 130.06 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.46
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline?

The IUPAC name of 4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline (CID 157395465) is 4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline.

What is the SMILES notation for 4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline?

The canonical SMILES for 4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline is Fc1ccc2ccnc(N3CCCCC3)c2c1.O=C(CCCl)Cc1cc(=O)oc2ccccc12.O=C(CCN1CCN(c2nccc3ccc(F)cc23)CC1)Cc1cc(=O)oc2ccccc12.

What is the InChIKey of 4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline?

The InChIKey is BMNDAXBHRWRDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3.C14H15FN2.C13H11ClO3/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;15-12-5-4-11-6-7-16-14(13(11)10-12)17-8-2-1-3-9-17;14-6-5-10(15)7-9-8-13(16)17-12-4-2-1-3-11(9)12/h1-7,9,16-17H,8,10-15H2;4-7,10H,1-3,8-9H2;1-4,8H,5-7H2.

What are the key properties of 4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline?

4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline has a molecular weight of 926.46 g/mol, XLogP of 9.70, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline is sourced from PubChem (CID 157395465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).