3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(3-chloro-7-methoxyquinoxalin-2-yl)-1,2,4-triazole-3,5-diamine

C28H31ClFN9O — CID 87760012

About 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(3-chloro-7-methoxyquinoxalin-2-yl)-1,2,4-triazole-3,5-diamine

3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(3-chloro-7-methoxyquinoxalin-2-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 87760012) has the molecular formula C28H31ClFN9O and a molecular weight of 564.07 g/mol. Its IUPAC name is 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(3-chloro-7-methoxyquinoxalin-2-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(3-chloro-7-methoxyquinoxalin-2-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 87760012
• Molecular Formula: C28H31ClFN9O
• Molecular Weight: 564.07 g/mol
• Exact Mass: 563.23
• IUPAC Name: 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(3-chloro-7-methoxyquinoxalin-2-yl)-1,2,4-triazole-3,5-diamine
• SMILES: COc1ccc2nc(Cl)c(-n3nc(Nc4ccc(N5CCN([C@H]6C[C@@H]7CC[C@H]6C7)CC5)c(F)c4)nc3N)nc2c1
• InChI: InChI=1S/C28H31ClFN9O/c1-40-19-5-6-21-22(15-19)34-26(25(29)33-21)39-27(31)35-28(36-39)32-18-4-7-23(20(30)14-18)37-8-10-38(11-9-37)24-13-16-2-3-17(24)12-16/h4-7,14-17,24H,2-3,8-13H2,1H3,(H3,31,32,35,36)/t16-,17+,24+/m1/s1
• InChIKey: UZTXVNVMAWCPOR-KCYKTTMJSA-N
• XLogP: 4.65
• TPSA: 110.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.07
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(3-chloro-7-methoxyquinoxalin-2-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(3-chloro-7-methoxyquinoxalin-2-yl)-1,2,4-triazole-3,5-diamine (CID 87760012) is 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(3-chloro-7-methoxyquinoxalin-2-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(3-chloro-7-methoxyquinoxalin-2-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(3-chloro-7-methoxyquinoxalin-2-yl)-1,2,4-triazole-3,5-diamine is COc1ccc2nc(Cl)c(-n3nc(Nc4ccc(N5CCN([C@H]6C[C@@H]7CC[C@H]6C7)CC5)c(F)c4)nc3N)nc2c1.

What is the InChIKey of 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(3-chloro-7-methoxyquinoxalin-2-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is UZTXVNVMAWCPOR-KCYKTTMJSA-N. The full InChI is InChI=1S/C28H31ClFN9O/c1-40-19-5-6-21-22(15-19)34-26(25(29)33-21)39-27(31)35-28(36-39)32-18-4-7-23(20(30)14-18)37-8-10-38(11-9-37)24-13-16-2-3-17(24)12-16/h4-7,14-17,24H,2-3,8-13H2,1H3,(H3,31,32,35,36)/t16-,17+,24+/m1/s1.

What are the key properties of 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(3-chloro-7-methoxyquinoxalin-2-yl)-1,2,4-triazole-3,5-diamine?

3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(3-chloro-7-methoxyquinoxalin-2-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 564.07 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(3-chloro-7-methoxyquinoxalin-2-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 87760012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).