N-(3-fluoro-6-tricyclo[3.3.1.02,7]non-2-enyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide

C29H34FN5O3S — CID 143862148

About N-(3-fluoro-6-tricyclo[3.3.1.02,7]non-2-enyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide

N-(3-fluoro-6-tricyclo[3.3.1.02,7]non-2-enyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 143862148) has the molecular formula C29H34FN5O3S and a molecular weight of 551.69 g/mol. Its IUPAC name is N-(3-fluoro-6-tricyclo[3.3.1.02,7]non-2-enyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-fluoro-6-tricyclo[3.3.1.02,7]non-2-enyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
• PubChem CID: 143862148
• Molecular Formula: C29H34FN5O3S
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.24
• IUPAC Name: N-(3-fluoro-6-tricyclo[3.3.1.02,7]non-2-enyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
• SMILES: CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC(F)=C6C(C5)CC64)c4ccccc43)cc2)CC1
• InChI: InChI=1S/C29H34FN5O3S/c1-39(37,38)33-12-10-32(11-13-33)21-6-8-22(9-7-21)34-14-15-35(26-5-3-2-4-25(26)34)29(36)31-28-20-16-19-17-23(28)27(19)24(30)18-20/h2-9,19-20,23,28H,10-18H2,1H3,(H,31,36)
• InChIKey: SONPIPNTIWNWFF-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-6-tricyclo[3.3.1.02,7]non-2-enyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?

The IUPAC name of N-(3-fluoro-6-tricyclo[3.3.1.02,7]non-2-enyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 143862148) is N-(3-fluoro-6-tricyclo[3.3.1.02,7]non-2-enyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide.

What is the SMILES notation for N-(3-fluoro-6-tricyclo[3.3.1.02,7]non-2-enyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?

The canonical SMILES for N-(3-fluoro-6-tricyclo[3.3.1.02,7]non-2-enyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide is CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC(F)=C6C(C5)CC64)c4ccccc43)cc2)CC1.

What is the InChIKey of N-(3-fluoro-6-tricyclo[3.3.1.02,7]non-2-enyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?

The InChIKey is SONPIPNTIWNWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3S/c1-39(37,38)33-12-10-32(11-13-33)21-6-8-22(9-7-21)34-14-15-35(26-5-3-2-4-25(26)34)29(36)31-28-20-16-19-17-23(28)27(19)24(30)18-20/h2-9,19-20,23,28H,10-18H2,1H3,(H,31,36).

What are the key properties of N-(3-fluoro-6-tricyclo[3.3.1.02,7]non-2-enyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?

N-(3-fluoro-6-tricyclo[3.3.1.02,7]non-2-enyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 551.69 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-6-tricyclo[3.3.1.02,7]non-2-enyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 143862148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).