N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine

C29H28ClFN6O2S — CID 58346696

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine (PubChem CID 58346696) has the molecular formula C29H28ClFN6O2S and a molecular weight of 579.10 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
• PubChem CID: 58346696
• Molecular Formula: C29H28ClFN6O2S
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.17
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
• SMILES: COCCNCCn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
• InChI: InChI=1S/C29H28ClFN6O2S/c1-38-12-10-32-9-11-37-24-7-6-21-26-28(33-17-34-29(26)40-27(21)22(24)15-35-37)36-20-5-8-25(23(30)14-20)39-16-18-3-2-4-19(31)13-18/h2-5,8,13-15,17,32H,6-7,9-12,16H2,1H3,(H,33,34,36)
• InChIKey: YNSNGIQDAVCXHZ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 86.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine (CID 58346696) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine is COCCNCCn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

The InChIKey is YNSNGIQDAVCXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O2S/c1-38-12-10-32-9-11-37-24-7-6-21-26-28(33-17-34-29(26)40-27(21)22(24)15-35-37)36-20-5-8-25(23(30)14-20)39-16-18-3-2-4-19(31)13-18/h2-5,8,13-15,17,32H,6-7,9-12,16H2,1H3,(H,33,34,36).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine has a molecular weight of 579.10 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine is sourced from PubChem (CID 58346696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).