1-[4-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]piperidin-1-yl]-2-piperazin-1-ylethanone

C35H36ClFN8O2S — CID 58346598

About 1-[4-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]piperidin-1-yl]-2-piperazin-1-ylethanone

1-[4-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]piperidin-1-yl]-2-piperazin-1-ylethanone (PubChem CID 58346598) has the molecular formula C35H36ClFN8O2S and a molecular weight of 687.25 g/mol. Its IUPAC name is 1-[4-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]piperidin-1-yl]-2-piperazin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]piperidin-1-yl]-2-piperazin-1-ylethanone
• PubChem CID: 58346598
• Molecular Formula: C35H36ClFN8O2S
• Molecular Weight: 687.25 g/mol
• Exact Mass: 686.24
• IUPAC Name: 1-[4-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]piperidin-1-yl]-2-piperazin-1-ylethanone
• SMILES: O=C(CN1CCNCC1)N1CCC(n2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
• InChI: InChI=1S/C35H36ClFN8O2S/c36-28-17-24(4-7-30(28)47-20-22-2-1-3-23(37)16-22)41-34-32-26-5-6-29-27(33(26)48-35(32)40-21-39-34)18-45(42-29)25-8-12-44(13-9-25)31(46)19-43-14-10-38-11-15-43/h1-4,7,16-18,21,25,38H,5-6,8-15,19-20H2,(H,39,40,41)
• InChIKey: LPFXCPPRBVAOOP-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.25
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]piperidin-1-yl]-2-piperazin-1-ylethanone?

The IUPAC name of 1-[4-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]piperidin-1-yl]-2-piperazin-1-ylethanone (CID 58346598) is 1-[4-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]piperidin-1-yl]-2-piperazin-1-ylethanone.

What is the SMILES notation for 1-[4-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]piperidin-1-yl]-2-piperazin-1-ylethanone?

The canonical SMILES for 1-[4-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]piperidin-1-yl]-2-piperazin-1-ylethanone is O=C(CN1CCNCC1)N1CCC(n2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1.

What is the InChIKey of 1-[4-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]piperidin-1-yl]-2-piperazin-1-ylethanone?

The InChIKey is LPFXCPPRBVAOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClFN8O2S/c36-28-17-24(4-7-30(28)47-20-22-2-1-3-23(37)16-22)41-34-32-26-5-6-29-27(33(26)48-35(32)40-21-39-34)18-45(42-29)25-8-12-44(13-9-25)31(46)19-43-14-10-38-11-15-43/h1-4,7,16-18,21,25,38H,5-6,8-15,19-20H2,(H,39,40,41).

What are the key properties of 1-[4-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]piperidin-1-yl]-2-piperazin-1-ylethanone?

1-[4-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]piperidin-1-yl]-2-piperazin-1-ylethanone has a molecular weight of 687.25 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]piperidin-1-yl]-2-piperazin-1-ylethanone is sourced from PubChem (CID 58346598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).