6-[(3aS,6S,7aS)-6-[2-(6,7-difluoro-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

C24H22F2N6O5 — CID 130303517

IUPAC6-[(3aS,6S,7aS)-6-[2-(6,7-difluoro-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
SMILESO=C1COc2ccc(N3C(=O)O[C@H]4C[C@@H](NCCn5c(=O)cnc6cc(F)c(F)cc65)CC[C@@H]43)nc2N1
InChIInChI=1S/C24H22F2N6O5/c25-13-8-15-17(9-14(13)26)31(22(34)10-28-15)6-5-27-12-1-2-16-19(7-12)37-24(35)32(16)20-4-3-18-23(29-20)30-21(33)11-36-18/h3-4,8-10,12,16,19,27H,1-2,5-7,11H2,(H,29,30,33)/t12-,16-,19-/m0/s1
InChIKeyQYTQYWQVMWRVJL-UVIMBBFXSA-N
MW512.47 g/mol
LogP1.94
Rot. Bonds5

About 6-[(3aS,6S,7aS)-6-[2-(6,7-difluoro-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,7aS)-6-[2-(6,7-difluoro-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 130303517) has the molecular formula C24H22F2N6O5 and a molecular weight of 512.47 g/mol. Its IUPAC name is 6-[(3aS,6S,7aS)-6-[2-(6,7-difluoro-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 Name6-[(3aS,6S,7aS)-6-[2-(6,7-difluoro-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 CID130303517
Molecular FormulaC24H22F2N6O5
Molecular Weight512.47 g/mol
Exact Mass512.16
IUPAC Name6-[(3aS,6S,7aS)-6-[2-(6,7-difluoro-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
SMILESO=C1COc2ccc(N3C(=O)O[C@H]4C[C@@H](NCCn5c(=O)cnc6cc(F)c(F)cc65)CC[C@@H]43)nc2N1
InChIInChI=1S/C24H22F2N6O5/c25-13-8-15-17(9-14(13)26)31(22(34)10-28-15)6-5-27-12-1-2-16-19(7-12)37-24(35)32(16)20-4-3-18-23(29-20)30-21(33)11-36-18/h3-4,8-10,12,16,19,27H,1-2,5-7,11H2,(H,29,30,33)/t12-,16-,19-/m0/s1
InChIKeyQYTQYWQVMWRVJL-UVIMBBFXSA-N
XLogP1.94
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[(3aS,6S,7aS)-6-[2-(6,7-difluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6S,7aS)-6-[2-(6,7-difluoro-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,7aS)-6-[2-(6,7-difluoro-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 130303517) is 6-[(3aS,6S,7aS)-6-[2-(6,7-difluoro-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,7aS)-6-[2-(6,7-difluoro-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,7aS)-6-[2-(6,7-difluoro-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 O=C1COc2ccc(N3C(=O)O[C@H]4C[C@@H](NCCn5c(=O)cnc6cc(F)c(F)cc65)CC[C@@H]43)nc2N1.
What is the InChIKey of 6-[(3aS,6S,7aS)-6-[2-(6,7-difluoro-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 QYTQYWQVMWRVJL-UVIMBBFXSA-N. The full InChI is InChI=1S/C24H22F2N6O5/c25-13-8-15-17(9-14(13)26)31(22(34)10-28-15)6-5-27-12-1-2-16-19(7-12)37-24(35)32(16)20-4-3-18-23(29-20)30-21(33)11-36-18/h3-4,8-10,12,16,19,27H,1-2,5-7,11H2,(H,29,30,33)/t12-,16-,19-/m0/s1.
What are the key properties of 6-[(3aS,6S,7aS)-6-[2-(6,7-difluoro-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,7aS)-6-[2-(6,7-difluoro-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 512.47 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6S,7aS)-6-[2-(6,7-difluoro-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 130303517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).