12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C32H26ClFN4O3 — CID 46504400

About 12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 46504400) has the molecular formula C32H26ClFN4O3 and a molecular weight of 569.04 g/mol. Its IUPAC name is 12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

• Compound Name: 12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
• PubChem CID: 46504400
• Molecular Formula: C32H26ClFN4O3
• Molecular Weight: 569.04 g/mol
• Exact Mass: 568.17
• IUPAC Name: 12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
• SMILES: O=C1c2ccccc2-c2onc3c(N4CCN(CCOc5ccc(Cl)cc5)CC4)cc(Nc4cccc(F)c4)c1c23
• InChI: InChI=1S/C32H26ClFN4O3/c33-20-8-10-23(11-9-20)40-17-16-37-12-14-38(15-13-37)27-19-26(35-22-5-3-4-21(34)18-22)28-29-30(27)36-41-32(29)25-7-2-1-6-24(25)31(28)39/h1-11,18-19,35H,12-17H2
• InChIKey: QMNMMYLZSVJTSW-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.04
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

The IUPAC name of 12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 46504400) is 12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

What is the SMILES notation for 12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

The canonical SMILES for 12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is O=C1c2ccccc2-c2onc3c(N4CCN(CCOc5ccc(Cl)cc5)CC4)cc(Nc4cccc(F)c4)c1c23.

What is the InChIKey of 12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

The InChIKey is QMNMMYLZSVJTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClFN4O3/c33-20-8-10-23(11-9-20)40-17-16-37-12-14-38(15-13-37)27-19-26(35-22-5-3-4-21(34)18-22)28-29-30(27)36-41-32(29)25-7-2-1-6-24(25)31(28)39/h1-11,18-19,35H,12-17H2.

What are the key properties of 12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 569.04 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 46504400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).