3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile

C27H24N6O4 — CID 130336849

IUPAC3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(CN[C@H]3CCC4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)n2)c1
InChIInChI=1S/C27H24N6O4/c28-13-16-3-1-4-17(11-16)20-6-2-5-19(30-20)14-29-18-7-8-21-23(12-18)37-27(35)33(21)24-10-9-22-26(31-24)32-25(34)15-36-22/h1-6,9-11,18,21,23,29H,7-8,12,14-15H2,(H,31,32,34)/t18-,21?,23-/m0/s1
InChIKeySFJXUDAGYIGHQA-IAZWUMQMSA-N
MW496.53 g/mol
LogP3.38
Rot. Bonds5

About 3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile

3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile (PubChem CID 130336849) has the molecular formula C27H24N6O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is 3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile
PubChem CID130336849
Molecular FormulaC27H24N6O4
Molecular Weight496.53 g/mol
Exact Mass496.19
IUPAC Name3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(CN[C@H]3CCC4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)n2)c1
InChIInChI=1S/C27H24N6O4/c28-13-16-3-1-4-17(11-16)20-6-2-5-19(30-20)14-29-18-7-8-21-23(12-18)37-27(35)33(21)24-10-9-22-26(31-24)32-25(34)15-36-22/h1-6,9-11,18,21,23,29H,7-8,12,14-15H2,(H,31,32,34)/t18-,21?,23-/m0/s1
InChIKeySFJXUDAGYIGHQA-IAZWUMQMSA-N
XLogP3.38
TPSA129.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile?
The IUPAC name of 3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile (CID 130336849) is 3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile is N#Cc1cccc(-c2cccc(CN[C@H]3CCC4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)n2)c1.
What is the InChIKey of 3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile?
The InChIKey is SFJXUDAGYIGHQA-IAZWUMQMSA-N. The full InChI is InChI=1S/C27H24N6O4/c28-13-16-3-1-4-17(11-16)20-6-2-5-19(30-20)14-29-18-7-8-21-23(12-18)37-27(35)33(21)24-10-9-22-26(31-24)32-25(34)15-36-22/h1-6,9-11,18,21,23,29H,7-8,12,14-15H2,(H,31,32,34)/t18-,21?,23-/m0/s1.
What are the key properties of 3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile?
3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile has a molecular weight of 496.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[(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]methyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 130336849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).