(4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one

C15H22N4O3 — CID 110135706

IUPAC(4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@@H]2CCN(C(=O)CCCn3cccn3)C[C@@H]21
InChIInChI=1S/C15H22N4O3/c1-17-12-10-18(9-5-13(12)22-11-15(17)21)14(20)4-2-7-19-8-3-6-16-19/h3,6,8,12-13H,2,4-5,7,9-11H2,1H3/t12-,13+/m0/s1
InChIKeyVISBNNHBIPPGNJ-QWHCGFSZSA-N
MW306.37 g/mol
LogP0.12
Rot. Bonds4

About (4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one

(4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 110135706) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is (4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
PubChem CID110135706
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name(4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@@H]2CCN(C(=O)CCCn3cccn3)C[C@@H]21
InChIInChI=1S/C15H22N4O3/c1-17-12-10-18(9-5-13(12)22-11-15(17)21)14(20)4-2-7-19-8-3-6-16-19/h3,6,8,12-13H,2,4-5,7,9-11H2,1H3/t12-,13+/m0/s1
InChIKeyVISBNNHBIPPGNJ-QWHCGFSZSA-N
XLogP0.12
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Related Compounds

1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one
CID 118783903
(4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110127038
4-pyrazol-1-yl-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 135113601
(4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135701
1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one
CID 94393017
6-[(4-fluorophenoxy)methyl]-4-[1-(4-pyrazol-1-ylbutanoyl)piperidin-4-yl]morpholin-3-one
CID 146045576
1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 95758850
4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid
CID 138808050
1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 155499716
1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride
CID 119410423
1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 129427741
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 112630745

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one (CID 110135706) is (4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one is CN1C(=O)CO[C@@H]2CCN(C(=O)CCCn3cccn3)C[C@@H]21.
What is the InChIKey of (4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is VISBNNHBIPPGNJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-17-12-10-18(9-5-13(12)22-11-15(17)21)14(20)4-2-7-19-8-3-6-16-19/h3,6,8,12-13H,2,4-5,7,9-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of (4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
(4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 306.37 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 110135706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).