(4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C16H17N5O3 — CID 124890683

IUPAC(4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CCN(C(=O)c3cccc(-c4ncn[nH]4)c3)C[C@@H]2N1
InChIInChI=1S/C16H17N5O3/c22-14-8-24-13-4-5-21(7-12(13)19-14)16(23)11-3-1-2-10(6-11)15-17-9-18-20-15/h1-3,6,9,12-13H,4-5,7-8H2,(H,19,22)(H,17,18,20)/t12-,13+/m0/s1
InChIKeyYTFOCOBNHFYOJH-QWHCGFSZSA-N
MW327.34 g/mol
LogP0.20
Rot. Bonds2

About (4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 124890683) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is (4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID124890683
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name(4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CCN(C(=O)c3cccc(-c4ncn[nH]4)c3)C[C@@H]2N1
InChIInChI=1S/C16H17N5O3/c22-14-8-24-13-4-5-21(7-12(13)19-14)16(23)11-3-1-2-10(6-11)15-17-9-18-20-15/h1-3,6,9,12-13H,4-5,7-8H2,(H,19,22)(H,17,18,20)/t12-,13+/m0/s1
InChIKeyYTFOCOBNHFYOJH-QWHCGFSZSA-N
XLogP0.20
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,8aS)-6-(quinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147216
(4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147246
2-methyl-4-[1-[3-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 135890725
(4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 122131044
(4aS,8aR)-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135630
(4aS,8aR)-6-[4-(methoxymethyl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135744
(4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139945
(4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 166294355
N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide
CID 172657453
6-[5-(1H-pyrazol-5-yl)thiophene-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 167885761
spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 146130656
(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 166199211

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 124890683) is (4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1CO[C@@H]2CCN(C(=O)c3cccc(-c4ncn[nH]4)c3)C[C@@H]2N1.
What is the InChIKey of (4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is YTFOCOBNHFYOJH-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H17N5O3/c22-14-8-24-13-4-5-21(7-12(13)19-14)16(23)11-3-1-2-10(6-11)15-17-9-18-20-15/h1-3,6,9,12-13H,4-5,7-8H2,(H,19,22)(H,17,18,20)/t12-,13+/m0/s1.
What are the key properties of (4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 327.34 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 124890683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).