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

C27H30N6O6 — CID 130303424

IUPAC6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)C(C)(C)O4)c2n1
InChIInChI=1S/C27H30N6O6/c1-27(2)25(35)31-23-18(39-27)8-9-20(29-23)33-17-7-6-16(14-19(17)38-26(33)36)28-12-13-32-22(34)11-5-15-4-10-21(37-3)30-24(15)32/h4-5,8-11,16-17,19,28H,6-7,12-14H2,1-3H3,(H,29,31,35)/t16-,17-,19-/m0/s1
InChIKeyFUJKLFVVGBFGGQ-LNLFQRSKSA-N
MW534.57 g/mol
LogP2.45
Rot. Bonds6

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

6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 130303424) has the molecular formula C27H30N6O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is 6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID130303424
Molecular FormulaC27H30N6O6
Molecular Weight534.57 g/mol
Exact Mass534.22
IUPAC Name6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)C(C)(C)O4)c2n1
InChIInChI=1S/C27H30N6O6/c1-27(2)25(35)31-23-18(39-27)8-9-20(29-23)33-17-7-6-16(14-19(17)38-26(33)36)28-12-13-32-22(34)11-5-15-4-10-21(37-3)30-24(15)32/h4-5,8-11,16-17,19,28H,6-7,12-14H2,1-3H3,(H,29,31,35)/t16-,17-,19-/m0/s1
InChIKeyFUJKLFVVGBFGGQ-LNLFQRSKSA-N
XLogP2.45
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-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-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 130303424) is 6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)C(C)(C)O4)c2n1.
What is the InChIKey of 6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is FUJKLFVVGBFGGQ-LNLFQRSKSA-N. The full InChI is InChI=1S/C27H30N6O6/c1-27(2)25(35)31-23-18(39-27)8-9-20(29-23)33-17-7-6-16(14-19(17)38-26(33)36)28-12-13-32-22(34)11-5-15-4-10-21(37-3)30-24(15)32/h4-5,8-11,16-17,19,28H,6-7,12-14H2,1-3H3,(H,29,31,35)/t16-,17-,19-/m0/s1.
What are the key properties of 6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 534.57 g/mol, XLogP of 2.45, 6 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-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 130303424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).