1-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-2-oxoquinoline-7-carbonitrile

C27H26N6O5 — CID 130303398

About 1-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-2-oxoquinoline-7-carbonitrile

1-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-2-oxoquinoline-7-carbonitrile (PubChem CID 130303398) has the molecular formula C27H26N6O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is 1-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-2-oxoquinoline-7-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-2-oxoquinoline-7-carbonitrile
• PubChem CID: 130303398
• Molecular Formula: C27H26N6O5
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.20
• IUPAC Name: 1-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-2-oxoquinoline-7-carbonitrile
• SMILES: N#Cc1ccc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
• InChI: InChI=1S/C27H26N6O5/c28-14-16-2-3-17-4-9-25(35)32(20(17)12-16)11-1-10-29-18-5-6-19-22(13-18)38-27(36)33(19)23-8-7-21-26(30-23)31-24(34)15-37-21/h2-4,7-9,12,18-19,22,29H,1,5-6,10-11,13,15H2,(H,30,31,34)/t18-,19-,22-/m0/s1
• InChIKey: HFTMKXPVVROZLB-IPJJNNNSSA-N
• XLogP: 2.53
• TPSA: 138.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-2-oxoquinoline-7-carbonitrile?

The IUPAC name of 1-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-2-oxoquinoline-7-carbonitrile (CID 130303398) is 1-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-2-oxoquinoline-7-carbonitrile.

What is the SMILES notation for 1-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-2-oxoquinoline-7-carbonitrile?

The canonical SMILES for 1-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-2-oxoquinoline-7-carbonitrile is N#Cc1ccc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1.

What is the InChIKey of 1-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-2-oxoquinoline-7-carbonitrile?

The InChIKey is HFTMKXPVVROZLB-IPJJNNNSSA-N. The full InChI is InChI=1S/C27H26N6O5/c28-14-16-2-3-17-4-9-25(35)32(20(17)12-16)11-1-10-29-18-5-6-19-22(13-18)38-27(36)33(19)23-8-7-21-26(30-23)31-24(34)15-37-21/h2-4,7-9,12,18-19,22,29H,1,5-6,10-11,13,15H2,(H,30,31,34)/t18-,19-,22-/m0/s1.

What are the key properties of 1-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-2-oxoquinoline-7-carbonitrile?

1-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-2-oxoquinoline-7-carbonitrile has a molecular weight of 514.54 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(3aS,6S,7aS)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]amino]propyl]-2-oxoquinoline-7-carbonitrile is sourced from PubChem (CID 130303398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).