7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one

C21H28N4O2 — CID 133127681

About 7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one

7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 133127681) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

• Compound Name: 7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• PubChem CID: 133127681
• Molecular Formula: C21H28N4O2
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.22
• IUPAC Name: 7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• SMILES: O=C1CNc2ccc(C(=O)N3C[C@H]4CC[C@@H](C3)N(CC3CCC3)C4)cc2N1
• InChI: InChI=1S/C21H28N4O2/c26-20-9-22-18-7-5-16(8-19(18)23-20)21(27)25-12-15-4-6-17(13-25)24(11-15)10-14-2-1-3-14/h5,7-8,14-15,17,22H,1-4,6,9-13H2,(H,23,26)/t15-,17-/m0/s1
• InChIKey: PJIWXGRZQMMEJV-RDJZCZTQSA-N
• XLogP: 2.39
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?

The IUPAC name of 7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (CID 133127681) is 7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.

What is the SMILES notation for 7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?

The canonical SMILES for 7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one is O=C1CNc2ccc(C(=O)N3C[C@H]4CC[C@@H](C3)N(CC3CCC3)C4)cc2N1.

What is the InChIKey of 7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?

The InChIKey is PJIWXGRZQMMEJV-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H28N4O2/c26-20-9-22-18-7-5-16(8-19(18)23-20)21(27)25-12-15-4-6-17(13-25)24(11-15)10-14-2-1-3-14/h5,7-8,14-15,17,22H,1-4,6,9-13H2,(H,23,26)/t15-,17-/m0/s1.

What are the key properties of 7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?

7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 368.48 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 133127681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).