[(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone

C28H25ClN4O — CID 57405478

About [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone

[(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone (PubChem CID 57405478) has the molecular formula C28H25ClN4O and a molecular weight of 468.99 g/mol. Its IUPAC name is [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone
• PubChem CID: 57405478
• Molecular Formula: C28H25ClN4O
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.17
• IUPAC Name: [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone
• SMILES: Cc1ccc(-c2ccccc2)c(C(=O)N2CC[C@H]3CN(c4cnc5ccc(Cl)cc5n4)[C@H]3C2)c1
• InChI: InChI=1S/C28H25ClN4O/c1-18-7-9-22(19-5-3-2-4-6-19)23(13-18)28(34)32-12-11-20-16-33(26(20)17-32)27-15-30-24-10-8-21(29)14-25(24)31-27/h2-10,13-15,20,26H,11-12,16-17H2,1H3/t20-,26-/m0/s1
• InChIKey: UQVSKADIKSGUPD-FNZWTVRRSA-N
• XLogP: 5.61
• TPSA: 49.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.99
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone?

The IUPAC name of [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone (CID 57405478) is [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone.

What is the SMILES notation for [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone?

The canonical SMILES for [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone is Cc1ccc(-c2ccccc2)c(C(=O)N2CC[C@H]3CN(c4cnc5ccc(Cl)cc5n4)[C@H]3C2)c1.

What is the InChIKey of [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone?

The InChIKey is UQVSKADIKSGUPD-FNZWTVRRSA-N. The full InChI is InChI=1S/C28H25ClN4O/c1-18-7-9-22(19-5-3-2-4-6-19)23(13-18)28(34)32-12-11-20-16-33(26(20)17-32)27-15-30-24-10-8-21(29)14-25(24)31-27/h2-10,13-15,20,26H,11-12,16-17H2,1H3/t20-,26-/m0/s1.

What are the key properties of [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone?

[(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone has a molecular weight of 468.99 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone is sourced from PubChem (CID 57405478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).