6-[(3aS,6S,7aS)-6-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C26H28N6O6 — CID 130303392

IUPAC6-[(3aS,6S,7aS)-6-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1
InChIInChI=1S/C26H28N6O6/c1-36-22-9-3-15-4-10-23(34)31(25(15)30-22)12-2-11-27-16-5-6-17-19(13-16)38-26(35)32(17)20-8-7-18-24(28-20)29-21(33)14-37-18/h3-4,7-10,16-17,19,27H,2,5-6,11-14H2,1H3,(H,28,29,33)/t16-,17-,19-/m0/s1
InChIKeyMAGYVHQJSPFQCJ-LNLFQRSKSA-N
MW520.55 g/mol
LogP2.06
Rot. Bonds7

About 6-[(3aS,6S,7aS)-6-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-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-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-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 130303392) has the molecular formula C26H28N6O6 and a molecular weight of 520.55 g/mol. Its IUPAC name is 6-[(3aS,6S,7aS)-6-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-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-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-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 CID130303392
Molecular FormulaC26H28N6O6
Molecular Weight520.55 g/mol
Exact Mass520.21
IUPAC Name6-[(3aS,6S,7aS)-6-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1
InChIInChI=1S/C26H28N6O6/c1-36-22-9-3-15-4-10-23(34)31(25(15)30-22)12-2-11-27-16-5-6-17-19(13-16)38-26(35)32(17)20-8-7-18-24(28-20)29-21(33)14-37-18/h3-4,7-10,16-17,19,27H,2,5-6,11-14H2,1H3,(H,28,29,33)/t16-,17-,19-/m0/s1
InChIKeyMAGYVHQJSPFQCJ-LNLFQRSKSA-N
XLogP2.06
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[(3aS,6S,7aS)-6-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-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-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-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-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-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 130303392) is 6-[(3aS,6S,7aS)-6-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-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-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-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-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-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 COc1ccc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1.
What is the InChIKey of 6-[(3aS,6S,7aS)-6-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-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 MAGYVHQJSPFQCJ-LNLFQRSKSA-N. The full InChI is InChI=1S/C26H28N6O6/c1-36-22-9-3-15-4-10-23(34)31(25(15)30-22)12-2-11-27-16-5-6-17-19(13-16)38-26(35)32(17)20-8-7-18-24(28-20)29-21(33)14-37-18/h3-4,7-10,16-17,19,27H,2,5-6,11-14H2,1H3,(H,28,29,33)/t16-,17-,19-/m0/s1.
What are the key properties of 6-[(3aS,6S,7aS)-6-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-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-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-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 520.55 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6S,7aS)-6-[3-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)propylamino]-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 130303392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).