1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile

C26H24N6O5 — CID 130303380

IUPAC1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile
SMILESN#Cc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIInChI=1S/C26H24N6O5/c27-13-15-1-2-16-3-8-24(34)31(19(16)11-15)10-9-28-17-4-5-18-21(12-17)37-26(35)32(18)22-7-6-20-25(29-22)30-23(33)14-36-20/h1-3,6-8,11,17-18,21,28H,4-5,9-10,12,14H2,(H,29,30,33)/t17-,18-,21-/m0/s1
InChIKeyWNWGHNNOTRTXOM-WFXMLNOXSA-N
MW500.52 g/mol
LogP2.14
Rot. Bonds5

About 1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile

1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile (PubChem CID 130303380) has the molecular formula C26H24N6O5 and a molecular weight of 500.52 g/mol. Its IUPAC name is 1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile.

Molecular Properties

Compound Name1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile
PubChem CID130303380
Molecular FormulaC26H24N6O5
Molecular Weight500.52 g/mol
Exact Mass500.18
IUPAC Name1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile
SMILESN#Cc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIInChI=1S/C26H24N6O5/c27-13-15-1-2-16-3-8-24(34)31(19(16)11-15)10-9-28-17-4-5-18-21(12-17)37-26(35)32(18)22-7-6-20-25(29-22)30-23(33)14-36-20/h1-3,6-8,11,17-18,21,28H,4-5,9-10,12,14H2,(H,29,30,33)/t17-,18-,21-/m0/s1
InChIKeyWNWGHNNOTRTXOM-WFXMLNOXSA-N
XLogP2.14
TPSA138.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile?
The IUPAC name of 1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile (CID 130303380) is 1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile.
What is the SMILES notation for 1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile?
The canonical SMILES for 1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile is N#Cc1ccc2ccc(=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 1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile?
The InChIKey is WNWGHNNOTRTXOM-WFXMLNOXSA-N. The full InChI is InChI=1S/C26H24N6O5/c27-13-15-1-2-16-3-8-24(34)31(19(16)11-15)10-9-28-17-4-5-18-21(12-17)37-26(35)32(18)22-7-6-20-25(29-22)30-23(33)14-36-20/h1-3,6-8,11,17-18,21,28H,4-5,9-10,12,14H2,(H,29,30,33)/t17-,18-,21-/m0/s1.
What are the key properties of 1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile?
1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile has a molecular weight of 500.52 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(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]ethyl]-2-oxoquinoline-7-carbonitrile is sourced from PubChem (CID 130303380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).