4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide

C11H10N6O3 — CID 140802437

IUPAC4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nncn1[C@H]1COc2cccnc2NC1=O
InChIInChI=1S/C11H10N6O3/c12-8(18)10-16-14-5-17(10)6-4-20-7-2-1-3-13-9(7)15-11(6)19/h1-3,5-6H,4H2,(H2,12,18)(H,13,15,19)/t6-/m0/s1
InChIKeySWFBKBAHDXNHIL-LURJTMIESA-N
MW274.24 g/mol
LogP-0.66
Rot. Bonds2

About 4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide

4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 140802437) has the molecular formula C11H10N6O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID140802437
Molecular FormulaC11H10N6O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nncn1[C@H]1COc2cccnc2NC1=O
InChIInChI=1S/C11H10N6O3/c12-8(18)10-16-14-5-17(10)6-4-20-7-2-1-3-13-9(7)15-11(6)19/h1-3,5-6H,4H2,(H2,12,18)(H,13,15,19)/t6-/m0/s1
InChIKeySWFBKBAHDXNHIL-LURJTMIESA-N
XLogP-0.66
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 140802437) is 4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide is NC(=O)c1nncn1[C@H]1COc2cccnc2NC1=O.
What is the InChIKey of 4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is SWFBKBAHDXNHIL-LURJTMIESA-N. The full InChI is InChI=1S/C11H10N6O3/c12-8(18)10-16-14-5-17(10)6-4-20-7-2-1-3-13-9(7)15-11(6)19/h1-3,5-6H,4H2,(H2,12,18)(H,13,15,19)/t6-/m0/s1.
What are the key properties of 4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 274.24 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 140802437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).