4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile

C25H23N7O5 — CID 130303416

IUPAC4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile
SMILESN#Cc1ccc2ncc(=O)n(CCN[C@@H]3CC[C@@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIInChI=1S/C25H23N7O5/c26-11-14-1-3-16-18(9-14)31(23(34)12-28-16)8-7-27-15-2-4-17-20(10-15)37-25(35)32(17)21-6-5-19-24(29-21)30-22(33)13-36-19/h1,3,5-6,9,12,15,17,20,27H,2,4,7-8,10,13H2,(H,29,30,33)/t15-,17-,20-/m1/s1
InChIKeyLTSKGAJTFRDFAJ-WRWLIDTKSA-N
MW501.50 g/mol
LogP1.53
Rot. Bonds5

About 4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile

4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile (PubChem CID 130303416) has the molecular formula C25H23N7O5 and a molecular weight of 501.50 g/mol. Its IUPAC name is 4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile
PubChem CID130303416
Molecular FormulaC25H23N7O5
Molecular Weight501.50 g/mol
Exact Mass501.18
IUPAC Name4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile
SMILESN#Cc1ccc2ncc(=O)n(CCN[C@@H]3CC[C@@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIInChI=1S/C25H23N7O5/c26-11-14-1-3-16-18(9-14)31(23(34)12-28-16)8-7-27-15-2-4-17-20(10-15)37-25(35)32(17)21-6-5-19-24(29-21)30-22(33)13-36-19/h1,3,5-6,9,12,15,17,20,27H,2,4,7-8,10,13H2,(H,29,30,33)/t15-,17-,20-/m1/s1
InChIKeyLTSKGAJTFRDFAJ-WRWLIDTKSA-N
XLogP1.53
TPSA151.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile?
The IUPAC name of 4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile (CID 130303416) is 4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile.
What is the SMILES notation for 4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile?
The canonical SMILES for 4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile is N#Cc1ccc2ncc(=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 4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile?
The InChIKey is LTSKGAJTFRDFAJ-WRWLIDTKSA-N. The full InChI is InChI=1S/C25H23N7O5/c26-11-14-1-3-16-18(9-14)31(23(34)12-28-16)8-7-27-15-2-4-17-20(10-15)37-25(35)32(17)21-6-5-19-24(29-21)30-22(33)13-36-19/h1,3,5-6,9,12,15,17,20,27H,2,4,7-8,10,13H2,(H,29,30,33)/t15-,17-,20-/m1/s1.
What are the key properties of 4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile?
4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile has a molecular weight of 501.50 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3aR,6R,7aR)-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]-3-oxoquinoxaline-6-carbonitrile is sourced from PubChem (CID 130303416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).