6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxoquinolin-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

C26H27N5O6 — CID 130303468

IUPAC6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxoquinolin-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
SMILESCOc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIInChI=1S/C26H27N5O6/c1-35-17-5-2-15-3-9-24(33)30(19(15)13-17)11-10-27-16-4-6-18-21(12-16)37-26(34)31(18)22-8-7-20-25(28-22)29-23(32)14-36-20/h2-3,5,7-9,13,16,18,21,27H,4,6,10-12,14H2,1H3,(H,28,29,32)/t16-,18-,21-/m0/s1
InChIKeySYRKAALUQSDOJX-MDKPJZGXSA-N
MW505.53 g/mol
LogP2.27
Rot. Bonds6

About 6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxoquinolin-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-(7-methoxy-2-oxoquinolin-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 130303468) has the molecular formula C26H27N5O6 and a molecular weight of 505.53 g/mol. Its IUPAC name is 6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxoquinolin-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-(7-methoxy-2-oxoquinolin-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 CID130303468
Molecular FormulaC26H27N5O6
Molecular Weight505.53 g/mol
Exact Mass505.20
IUPAC Name6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxoquinolin-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
SMILESCOc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIInChI=1S/C26H27N5O6/c1-35-17-5-2-15-3-9-24(33)30(19(15)13-17)11-10-27-16-4-6-18-21(12-16)37-26(34)31(18)22-8-7-20-25(28-22)29-23(32)14-36-20/h2-3,5,7-9,13,16,18,21,27H,4,6,10-12,14H2,1H3,(H,28,29,32)/t16-,18-,21-/m0/s1
InChIKeySYRKAALUQSDOJX-MDKPJZGXSA-N
XLogP2.27
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxoquinolin-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-(7-methoxy-2-oxoquinolin-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-(7-methoxy-2-oxoquinolin-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 130303468) is 6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxoquinolin-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-(7-methoxy-2-oxoquinolin-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-(7-methoxy-2-oxoquinolin-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 COc1ccc2ccc(=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,7aS)-6-[2-(7-methoxy-2-oxoquinolin-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 SYRKAALUQSDOJX-MDKPJZGXSA-N. The full InChI is InChI=1S/C26H27N5O6/c1-35-17-5-2-15-3-9-24(33)30(19(15)13-17)11-10-27-16-4-6-18-21(12-16)37-26(34)31(18)22-8-7-20-25(28-22)29-23(32)14-36-20/h2-3,5,7-9,13,16,18,21,27H,4,6,10-12,14H2,1H3,(H,28,29,32)/t16-,18-,21-/m0/s1.
What are the key properties of 6-[(3aS,6S,7aS)-6-[2-(7-methoxy-2-oxoquinolin-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-(7-methoxy-2-oxoquinolin-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 505.53 g/mol, XLogP of 2.27, 6 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-(7-methoxy-2-oxoquinolin-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 130303468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).