6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C25H26N6O6 — CID 130303378

About 6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 130303378) has the molecular formula C25H26N6O6 and a molecular weight of 506.52 g/mol. Its IUPAC name is 6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 130303378
• Molecular Formula: C25H26N6O6
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.19
• IUPAC Name: 6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: COc1ccc2ncc(=O)n(CCN[C@H]3CC[C@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
• InChI: InChI=1S/C25H26N6O6/c1-35-15-3-4-16-18(11-15)30(23(33)12-27-16)9-8-26-14-2-5-17-20(10-14)37-25(34)31(17)21-7-6-19-24(28-21)29-22(32)13-36-19/h3-4,6-7,11-12,14,17,20,26H,2,5,8-10,13H2,1H3,(H,28,29,32)/t14-,17-,20+/m0/s1
• InChIKey: SURSZABVUOADFB-GZRFBZBPSA-N
• XLogP: 1.67
• TPSA: 136.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 130303378) is 6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is COc1ccc2ncc(=O)n(CCN[C@H]3CC[C@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1.

What is the InChIKey of 6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is SURSZABVUOADFB-GZRFBZBPSA-N. The full InChI is InChI=1S/C25H26N6O6/c1-35-15-3-4-16-18(11-15)30(23(33)12-27-16)9-8-26-14-2-5-17-20(10-14)37-25(34)31(17)21-7-6-19-24(28-21)29-22(32)13-36-19/h3-4,6-7,11-12,14,17,20,26H,2,5,8-10,13H2,1H3,(H,28,29,32)/t14-,17-,20+/m0/s1.

What are the key properties of 6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 506.52 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,6S,7aR)-6-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 130303378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).